Mrv1652306031608172D          

 24 26  0  0  0  0            999 V2000
    7.7538    3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    2.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    3.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    4.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    3.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    2.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    4.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249    3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    3.8952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    2.7392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    3.5596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    5.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249    4.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    3.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
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 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 10  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015639

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C(=O)OCCC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N3O3/c1-12(2)18(23)24-10-9-13-7-8-17(22)16(11-13)21-19-14-5-3-4-6-15(14)20-21/h3-8,11,22H,1,9-10H2,2H3

> <INCHI_KEY>
VCYCUECVHJJFIQ-UHFFFAOYSA-N

> <FORMULA>
C18H17N3O3

> <MOLECULAR_WEIGHT>
323.352

> <EXACT_MASS>
323.126991419

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.91100262948571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(2H-1,2,3-benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
4.2947999999999995

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.797554161947746

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3831457231708292

> <JCHEM_POLAR_SURFACE_AREA>
77.24

> <JCHEM_REFRACTIVITY>
101.0819

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(1,2,3-benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate

> <CAS>
96478-09-0

> <SYNONYMS>
NORBLOC 7966; 2-(2-hydroxy-5-(2-(methacryloyloxy)ethyl)phenyl)-2H-benzotriazole

$$$$