Molecule

ID:80477

General Information
Structure
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c11-6-10-8-1-2-9-7(5-8)3-4-12-9/h1-2,5H,3-4H2
InChIKey
WAIKTAFMGLVRJC-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccc2c(c1)CCO2
Isomeric Smiles
N(=C=O)c1cc2c(cc1)OCC2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7650187
LogD (pH = 7.4)
1.7650187
Log P
1.7650187
Molar Refractivity
44.9028
Polarizability
16.202623
Polar Surface Area
38.66
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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