Molecule

ID:4891

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₃
Molecular Mass
267.27932
Exact Mass
267.08954328
Charge
0
InChI
InChI=1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19)
InChIKey
LASWLEUVWJDDBA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCO/N=C/1\c2ccccc2c2c1cccc2
Isomeric Smiles
c12/C(=N/OCCC(=O)O)/c3c(c1cccc2)cccc3
Calculated Properties
JChem
Acid pKa
4.225714
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8402303
LogD (pH = 7.4)
0.14278473
Log P
2.8760142
Molar Refractivity
74.7997
Polarizability
29.816505
Polar Surface Area
58.89
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.67
LOG S
-4.13
Solubility (Water)
1.97e-02 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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