Molecule

ID:136000

General Information
Structure
MolImage
Molecular Formula
C₇H₅NO₂
Molecular Mass
138.11251584
Exact Mass
138.03962962
Charge
0
InChI
InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)/i7+1,9+2
InChIKey
ASSKVPFEZFQQNQ-SEDCJYERSA-N
Canonic Smiles
[18OH][13c]1nc2c(o1)cccc2
Isomeric Smiles
c1ccc2c(c1)n[13c](o2)[18OH]
Calculated Properties
JChem
Acid pKa
7.021846
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6882629
LogD (pH = 7.4)
1.2146056
Log P
1.7005501
Molar Refractivity
34.1773
Polarizability
14.432248
Polar Surface Area
46.26
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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