Molecule

ID:48807

General Information
Structure
MolImage
Molecular Formula
C₉H₂₀ClN₃O₂
Molecular Mass
237.727
Exact Mass
237.12440458
Charge
0
InChI
InChI=1S/C9H19N3O2.ClH/c10-2-1-9(14)12-5-3-11(4-6-12)7-8-13;/h13H,1-8,10H2;1H
InChIKey
PEBDDHUCCAYCQM-UHFFFAOYSA-N
Canonic Smiles
NCCC(=O)N1CCN(CC1)CCO.Cl
Isomeric Smiles
N1(C(=O)CCN)CCN(CC1)CCO.Cl
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-6.44309
LogD (pH = 7.4)
-3.9392924
Log P
-2.1130357
Molar Refractivity
54.6608
Polarizability
21.475899
Polar Surface Area
69.8
Rotatable Bonds
4
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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