Molecule

ID:23639

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂ClN₃O
Molecular Mass
271.78628
Exact Mass
271.14514002
Charge
0
InChI
InChI=1S/C13H21N3O.ClH/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17);1H
InChIKey
ABTXGJFUQRCPNH-UHFFFAOYSA-N
Canonic Smiles
CCN(CCNC(=O)c1ccc(cc1)N)CC.Cl
Isomeric Smiles
C(=O)(c1ccc(N)cc1)NCCN(CC)CC.Cl
Calculated Properties
Provided by Enamine
CLogP
1.42
H Donor
2
Polar Surface Area
58.36
Rotatable Bonds
6
JChem
Polar Surface Area
58.36
H Donor
2
H Acceptors
3
Rotatable Bonds
6
Lipinski's Rule of Five
true
Log P
0.95
LogD (pH = 5.5)
-2.27
LogD (pH = 7.4)
-0.70
Acid pKa
15.75
Molar Refractivity
72.25
Polarizability
26.81
LOG S
-2.12
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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