Molecule

ID:69653

General Information
Structure
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Molecular Formula
C₈H₅NO₂
Molecular Mass
147.1308
Exact Mass
147.03202841
Charge
0
InChI
InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)
InChIKey
ADCUEPOHPCPMCE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(c1ccc(cc1)C#N)O
Calculated Properties
JChem
Acid pKa
3.535183
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4709004
LogD (pH = 7.4)
-1.8776518
Log P
1.4869249
Molar Refractivity
39.0358
Polarizability
14.502435
Polar Surface Area
61.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
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
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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