Molecule

ID:102457

General Information
Structure
Molecular Formula
C₅H₁₄ClN₃O
Molecular Mass
167.63716
Exact Mass
167.08253976
Charge
0
InChI
InChI=1S/C5H13N3O.ClH/c1-8(2,3)4-5(9)7-6;/h4,6H2,1-3H3;1H
InChIKey
YSULOORXQBDPCU-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C[N+](C)(C)C.[Cl-]
Isomeric Smiles
C[N+](C)(C)CC(=O)NN.[Cl-]
Calculated Properties
JChem
Acid pKa
11.038027
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-5.5993176
LogD (pH = 7.4)
-5.5836096
Log P
-5.5976024
Molar Refractivity
48.2926
Polarizability
14.055466
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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