Molecule

ID:63067

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈ClN₃O₂
Molecular Mass
235.71112
Exact Mass
235.10875451
Charge
0
InChI
InChI=1S/C9H17N3O2.ClH/c1-6(13)12-7(4-9(11)14)2-3-8(12)5-10;/h7-8H,2-5,10H2,1H3,(H2,11,14);1H/t7-,8+;/m1./s1
InChIKey
GINQDYNXFUTSDP-WLYNEOFISA-N
Canonic Smiles
NC[C@@H]1CC[C@@H](N1C(=O)C)CC(=O)N.Cl
Isomeric Smiles
N1([C@@H](CC(=O)N)CC[C@H]1CN)C(=O)C.Cl
Calculated Properties
JChem
Acid pKa
16.455265
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.8907356
LogD (pH = 7.4)
-3.7065558
Log P
-1.946535
Molar Refractivity
51.6967
Polarizability
20.556536
Polar Surface Area
89.42
Rotatable Bonds
3
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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