Molecule

ID:79063

General Information
Structure
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Molecular Formula
C₇H₇NO
Molecular Mass
121.13658
Exact Mass
121.05276385
Charge
0
InChI
InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
InChIKey
KXDAEFPNCMNJSK-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccccc1
Isomeric Smiles
O=C(c1ccccc1)N
Calculated Properties
JChem
LogD (pH = 7.4)
0.82
LogD (pH = 5.5)
0.82
Log P
0.82
Rotatable Bonds
1
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
14.56
Polar Surface Area
43.09
Polarizability
12.38
Molar Refractivity
35.14
LOG S
-1.55
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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