Mrv1652306031607092D          

 27 29  0  0  0  0            999 V2000
   -3.0587   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    3.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 16 15  1  0  0  0  0
 17 12  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  6  1  0  0  0  0
 20 13  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043679

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)(C)C1=CC(=C(O)C(=C1)N1NC2=CC=CC=C2N1)C(C)(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O3/c1-6-20(2,3)13-11-14(21(4,5)19(26)27)18(25)17(12-13)24-22-15-9-7-8-10-16(15)23-24/h7-12,22-23,25H,6H2,1-5H3,(H,26,27)

> <INCHI_KEY>
BWFUTAJSXRMRJV-UHFFFAOYSA-N

> <FORMULA>
C21H27N3O3

> <MOLECULAR_WEIGHT>
369.465

> <EXACT_MASS>
369.205241741

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.3236553789842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(2,3-dihydro-1H-1,2,3-benzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-methylpropanoic acid

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
5.072318621666666

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.545931938255904

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.291404545645876

> <JCHEM_PKA_STRONGEST_BASIC>
1.1252396500700126

> <JCHEM_POLAR_SURFACE_AREA>
84.83

> <JCHEM_REFRACTIVITY>
110.02679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(1,3-dihydro-1,2,3-benzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
UV absorber

$$$$