Molecule

ID:14892

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₄O₄
Molecular Mass
200.15212
Exact Mass
200.05455476
Charge
0
InChI
InChI=1S/C6H8N4O4/c11-5(12)2-1-3-9-4-7-6(8-9)10(13)14/h4H,1-3H2,(H,11,12)
InChIKey
VKHMLQUUROMVFW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1cnc(n1)[N+](=O)[O-]
Isomeric Smiles
c1(nn(cn1)CCCC(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.0189722
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.1082408
LogD (pH = 7.4)
-3.1352825
Log P
0.3370137
Molar Refractivity
56.9452
Polarizability
16.363148
Polar Surface Area
113.83
Rotatable Bonds
5
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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