Molecule

ID:17860

General Information
Structure
Molecular Formula
C₆H₈N₂O₄
Molecular Mass
172.13872
Exact Mass
172.04840675
Charge
0
InChI
InChI=1S/C6H8N2O4/c9-2-1-3-4(6(11)12)7-8-5(3)10/h9H,1-2H2,(H,11,12)(H2,7,8,10)
InChIKey
LESDDCBVPLJKFK-UHFFFAOYSA-N
Canonic Smiles
OCCc1c(=O)[nH][nH]c1C(=O)O
Isomeric Smiles
c1(c([nH][nH]c1=O)C(=O)O)CCO
Calculated Properties
JChem
Acid pKa
3.01801
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.7012799
LogD (pH = 7.4)
-5.1450677
Log P
-1.7757624
Molar Refractivity
49.8337
Polarizability
14.534714
Polar Surface Area
98.66
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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