Molecule

ID:2223

General Information
Structure
Molecular Formula
C₄H₁₁N₃O₂
Molecular Mass
133.14904
Exact Mass
133.08512661
Charge
0
InChI
InChI=1S/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9)
InChIKey
YNHURFGTTODJOO-UHFFFAOYSA-N
Canonic Smiles
NC(N(CC(=O)O)C)N
Isomeric Smiles
CN(CC(=O)O)C(N)N
Calculated Properties
JChem
Acid pKa
4.74177
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.231757
LogD (pH = 7.4)
-3.8250153
Log P
-3.230222
Molar Refractivity
32.2112
Polarizability
13.235513
Polar Surface Area
92.58
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.77
LOG S
0.49
Solubility (Water)
4.12e+02 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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