Molecule

ID:27614

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₃
Molecular Mass
163.1302
Exact Mass
163.02694303
Charge
0
InChI
InChI=1S/C8H5NO3/c10-4-9-6-1-2-7-8(3-6)12-5-11-7/h1-3H,5H2
InChIKey
GTTXYMVUACJZRG-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccc2c(c1)OCO2
Isomeric Smiles
C(=Nc1cc2c(OCO2)cc1)=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5060349
LogD (pH = 7.4)
1.506035
Log P
1.506035
Molar Refractivity
40.8969
Polarizability
15.168427
Polar Surface Area
47.89
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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