Molecule

ID:34

General Information
Structure
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Molecular Formula
C₄H₉N₃O₂
Molecular Mass
131.13316
Exact Mass
131.06947654
Charge
0
InChI
InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
InChIKey
CVSVTCORWBXHQV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(C(=N)N)C
Isomeric Smiles
OC(=O)CN(C)C(=N)N
Calculated Properties
JChem
LogD (pH = 7.4)
-2.86
LogD (pH = 5.5)
-2.88
Log P
-2.86
Rotatable Bonds
2
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
12.43
Polar Surface Area
90.41
Polarizability
12.35
Molar Refractivity
42.01
LOG S
0.17
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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