Molecule

ID:66718

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O₄
Molecular Mass
201.17994
Exact Mass
201.07495585
Charge
0
InChI
InChI=1S/C5H9N3.C2H2O4/c1-2-4-3-7-8-5(4)6;3-1(4)2(5)6/h3H,2H2,1H3,(H3,6,7,8);(H,3,4)(H,5,6)
InChIKey
FVLVDCDPTRTWLR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.CCc1c[nH]nc1N
Isomeric Smiles
[nH]1nc(c(c1)CC)N.C(=O)(C(=O)O)O
Calculated Properties
JChem
Acid pKa
17.48712
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.9912524
LogD (pH = 7.4)
1.000828
Log P
1.0009514
Molar Refractivity
34.4015
Polarizability
11.873324
Polar Surface Area
54.7
Rotatable Bonds
2
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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