Molecule

ID:27558

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)
InChIKey
UEHZKEABUOAZSH-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1=O)cccc2C
Isomeric Smiles
N1C(=O)C(=O)c2c1c(ccc2)C
Calculated Properties
JChem
Acid pKa
8.970056
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1148252
LogD (pH = 7.4)
2.1040137
Log P
2.114965
Molar Refractivity
45.5162
Polarizability
16.303865
Polar Surface Area
46.17
Rotatable Bonds
0
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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