Molecule

ID:4803

General Information
Structure
Molecular Formula
C₁₇H₁₃NO₂
Molecular Mass
263.29062
Exact Mass
263.09462866
Charge
0
InChI
InChI=1S/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-11,19-20H/b18-11+
InChIKey
VYQQTWUZKPWPRL-WOJGMQOQSA-N
Canonic Smiles
O/N=C/c1ccc(c2c1cccc2)c1ccc(cc1)O
Isomeric Smiles
c1ccc2c(c1)c(ccc2c1ccc(cc1)O)/C=N/O
Calculated Properties
JChem
Acid pKa
8.594156
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.026934
LogD (pH = 7.4)
4.0014696
Log P
4.0283647
Molar Refractivity
80.031
Polarizability
32.769325
Polar Surface Area
52.82
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.11
LOG S
-4.79
Solubility (Water)
4.29e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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