Mrv1572004251606342D          

 29 31  0  0  0  0            999 V2000
    9.6545    6.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9426    4.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0834    6.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7979    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5124    6.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2269    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9413    6.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6558    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3703    6.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0847    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7992    6.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9148    8.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5023    8.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5137    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5023    7.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6773    8.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2282    5.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6571    5.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9426    5.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2282    6.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6773    7.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2648    8.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6571    6.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9426    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1252    6.7964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4578    7.9525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3716    7.1320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9426    7.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  2  0  0  0  0
 20  2  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 19  2  0  0  0  0
 25 21  2  0  0  0  0
 25 24  1  0  0  0  0
 26 22  2  0  0  0  0
 27 23  2  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009725

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCC1=C(O)C(=CC(C)=C1)N1N=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-20(2)19-24(25(21)29)28-26-22-16-13-14-17-23(22)27-28/h13-14,16-19,29H,3-12,15H2,1-2H3

> <INCHI_KEY>
VQMHSKWEJGIXGA-UHFFFAOYSA-N

> <FORMULA>
C25H35N3O

> <MOLECULAR_WEIGHT>
393.575

> <EXACT_MASS>
393.278012759

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.55734052338249

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2H-1,2,3-benzotriazol-2-yl)-6-dodecyl-4-methylphenol

> <ALOGPS_LOGP>
8.15

> <JCHEM_LOGP>
8.012699999999999

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.967903440399118

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3832434619948818

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
132.0481

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1,2,3-benzotriazol-2-yl)-6-dodecyl-4-methylphenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phenol, 2-(2H-benzotriazol-2-yl)-6-dodecyl-4-methyl-, branched and linear

> <CAS>
125304-04-3

$$$$