Molecule

ID:92035

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3
InChIKey
KDQPMQNHVQVVMR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)C)O
Isomeric Smiles
Oc1c(cc(cc1)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
7.46401
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1184256
LogD (pH = 7.4)
1.8554442
Log P
2.123086
Molar Refractivity
39.4006
Polarizability
14.609216
Polar Surface Area
63.37
Rotatable Bonds
1
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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