Molecule

ID:87327

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey
KZLLSSGOPIGKDO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)[N+](=O)[O-])C(=O)O
Isomeric Smiles
[N+](=O)(c1cc(ccc1C(=O)O)C)[O-]
Calculated Properties
JChem
Acid pKa
1.8883293
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.183469
LogD (pH = 7.4)
-1.4407334
Log P
2.0842342
Molar Refractivity
44.6759
Polarizability
16.400448
Polar Surface Area
80.44
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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