Molecule

ID:24018

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃N₃O₄
Molecular Mass
203.19582
Exact Mass
203.09060591
Charge
0
InChI
InChI=1S/C7H9N3O2.2H2O/c11-7(12)5-1-4-6(2-8-5)10-3-9-4;;/h3,5,8H,1-2H2,(H,9,10)(H,11,12);2*1H2
InChIKey
SDDIHJABHHXPRE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1NCc2c(C1)[nH]cn2.O.O
Isomeric Smiles
c12c(nc[nH]2)CNC(C1)C(=O)O.O.O
Calculated Properties
JChem
Acid pKa
1.3068843
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.6161263
LogD (pH = 7.4)
-3.5733714
Log P
-3.5328343
Molar Refractivity
40.866
Polarizability
15.887313
Polar Surface Area
78.01
Rotatable Bonds
1
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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