Molecule

ID:30768

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClN₃
Molecular Mass
225.71784
Exact Mass
225.10327521
Charge
0
InChI
InChI=1S/C11H15N3.ClH/c1-7-5-9-10(6-8(7)2)14-11(13-9)3-4-12;/h5-6H,3-4,12H2,1-2H3,(H,13,14);1H
InChIKey
HCIMBDDDVOAQAE-UHFFFAOYSA-N
Canonic Smiles
NCCc1[nH]c2c(n1)cc(c(c2)C)C.Cl
Isomeric Smiles
n1c([nH]c2c1cc(c(c2)C)C)CCN.Cl
Calculated Properties
JChem
Acid pKa
12.915082
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.9737396
LogD (pH = 7.4)
-0.50596064
Log P
1.7222944
Molar Refractivity
57.5507
Polarizability
23.352516
Polar Surface Area
54.7
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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