Molecule

ID:21452

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₃
Molecular Mass
180.16072
Exact Mass
180.05349213
Charge
0
InChI
InChI=1S/C8H8N2O3/c1-5(11)10-7-4-6(8(12)13)2-3-9-7/h2-4H,1H3,(H,12,13)(H,9,10,11)
InChIKey
VNQIEKXUBYBTPS-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1nccc(c1)C(=O)O
Isomeric Smiles
C(=O)(c1ccnc(c1)NC(=O)C)O
Calculated Properties
JChem
Acid pKa
3.5968313
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6685603
LogD (pH = 7.4)
-3.1042652
Log P
0.2453242
Molar Refractivity
46.3338
Polarizability
16.735695
Polar Surface Area
79.29
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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