Molecule

ID:2941

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₄O₂
Molecular Mass
212.24894
Exact Mass
212.12732577
Charge
0
InChI
InChI=1S/C9H16N4O2/c1-6(2)3-8(9(14)15)13-5-7(4-10)11-12-13/h5-6,8H,3-4,10H2,1-2H3,(H,14,15)/t8-/m1/s1
InChIKey
IAMZCZOWEDXWHW-MRVPVSSYSA-N
Canonic Smiles
NCc1nnn(c1)[C@@H](C(=O)O)CC(C)C
Isomeric Smiles
CC(C)C[C@@H](n1cc(CN)nn1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.492469
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.7370886
LogD (pH = 7.4)
-1.7876467
Log P
-1.7362769
Molar Refractivity
65.5217
Polarizability
21.240639
Polar Surface Area
94.03
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.91
LOG S
-1.57
Solubility (Water)
5.75e+00 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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