Molecule

ID:91357

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c10-5-4-9(12)7-2-1-3-8(11)6-7/h1-3,6,11H,4H2
InChIKey
PFBPPCYZCCXUAH-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1cccc(c1)O
Isomeric Smiles
Oc1cccc(c1)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.883803
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.177327
LogD (pH = 7.4)
1.1635702
Log P
1.1775054
Molar Refractivity
43.7651
Polarizability
16.361769
Polar Surface Area
61.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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References
Bioactivity
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