Molecule

ID:124693

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c10-7-5-3-1-2-4(13-3)6(5)8(11)9(7)12/h1-6,12H/t3-,4+,5?,6?
InChIKey
PPVGNPSAUJFBJY-LAXKNYFCSA-N
Canonic Smiles
ON1C(=O)C2C(C1=O)[C@@H]1O[C@H]2C=C1
Isomeric Smiles
C12C(C(=O)N(C1=O)O)[C@H]1O[C@@H]2C=C1
Calculated Properties
JChem
Acid pKa
7.162149
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.84460783
LogD (pH = 7.4)
-1.2681882
Log P
-0.8352946
Molar Refractivity
40.9243
Polarizability
15.814523
Polar Surface Area
66.84
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation