Molecule

ID:69610

General Information
Structure
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
CCXSGQZMYLXTOI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1C(=O)O)C
Isomeric Smiles
C(=O)(c1c(cccc1[N+](=O)[O-])C)O
Calculated Properties
JChem
Acid pKa
1.5830051
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2961572
LogD (pH = 7.4)
-1.4429997
Log P
2.0842342
Molar Refractivity
44.6759
Polarizability
16.401419
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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