Molecule

ID:117056

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₄
Molecular Mass
169.13478
Exact Mass
169.03750771
Charge
0
InChI
InChI=1S/C7H7NO4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3
InChIKey
URFJTCWCTWGRBB-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1[N+](=O)[O-])O
Isomeric Smiles
[N+](=O)(c1c(O)cccc1OC)[O-]
Calculated Properties
JChem
Acid pKa
6.5172944
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4125457
LogD (pH = 7.4)
0.54656845
Log P
1.4519935
Molar Refractivity
41.8268
Polarizability
15.422402
Polar Surface Area
75.28
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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