Molecule

ID:136122

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₂
Molecular Mass
148.1242089
Exact Mass
148.0290633
Charge
0
InChI
InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)/i9+1
InChIKey
XKJCHHZQLQNZHY-QBZHADDCSA-N
Canonic Smiles
O=C1[15NH]C(=O)c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)C(=O)[15NH]C2=O
Calculated Properties
JChem
Acid pKa
8.402129
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.69284976
LogD (pH = 7.4)
0.6526804
Log P
0.69342303
Molar Refractivity
39.3148
Polarizability
14.162762
Polar Surface Area
46.17
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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