Molecule

ID:70776

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₄
Molecular Mass
169.13478
Exact Mass
169.03750771
Charge
0
InChI
InChI=1S/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3
InChIKey
KXKCTSZYNCDFFG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1O)[N+](=O)[O-]
Isomeric Smiles
c1(c(ccc(c1)[N+](=O)[O-])OC)O
Calculated Properties
JChem
Acid pKa
8.381185
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4514277
LogD (pH = 7.4)
1.4092382
Log P
1.4519935
Molar Refractivity
40.8226
Polarizability
15.41797
Polar Surface Area
72.6
Rotatable Bonds
2
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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