Molecule

ID:2774

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O₃
Molecular Mass
199.20712
Exact Mass
199.09569129
Charge
0
InChI
InChI=1S/C8H13N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4,14H,3,9H2,1-2H3,(H,12,13)/t4-/m0/s1
InChIKey
GYCBVEGTLQBIBF-BYPYZUCNSA-N
Canonic Smiles
OC(=O)Cn1c(nc(c1O)C)[C@@H](N)C
Isomeric Smiles
C[C@H](N)c1nc(C)c(O)n1CC(=O)O
Calculated Properties
JChem
Acid pKa
3.143457
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.0285497
LogD (pH = 7.4)
-3.0948613
Log P
-3.0246146
Molar Refractivity
48.1141
Polarizability
19.015766
Polar Surface Area
101.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.67
LOG S
-1.28
Solubility (Water)
1.04e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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