Molecule

ID:55055

General Information
Structure
Molecular Formula
C₆H₁₄ClN₃O
Molecular Mass
179.64786
Exact Mass
179.08253976
Charge
0
InChI
InChI=1S/C6H13N3O.ClH/c7-8-6(10)5-9-3-1-2-4-9;/h1-5,7H2,(H,8,10);1H
InChIKey
FMEYGLQPEBCHSV-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CN1CCCC1.Cl
Isomeric Smiles
NNC(=O)CN1CCCC1.Cl
Calculated Properties
JChem
Acid pKa
12.992663
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.5989592
LogD (pH = 7.4)
-1.8265319
Log P
-1.029468
Molar Refractivity
39.92
Polarizability
15.226019
Polar Surface Area
58.36
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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