Molecule

ID:48858

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆ClN₃O₂
Molecular Mass
221.68454
Exact Mass
221.09310445
Charge
0
InChI
InChI=1S/C8H15N3O2.ClH/c1-8(2,9)7(13)11-4-3-10-6(12)5-11;/h3-5,9H2,1-2H3,(H,10,12);1H
InChIKey
PRCHJUDEFQDPGH-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)C(=O)C(N)(C)C.Cl
Isomeric Smiles
N1(C(=O)C(N)(C)C)CC(=O)NCC1.Cl
Calculated Properties
JChem
Acid pKa
14.327977
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.4047756
LogD (pH = 7.4)
-2.7615683
Log P
-1.7823441
Molar Refractivity
47.6607
Polarizability
18.72639
Polar Surface Area
75.43
Rotatable Bonds
1
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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