Molecule

ID:54255

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₃
Molecular Mass
251.75512
Exact Mass
251.11892527
Charge
0
InChI
InChI=1S/C13H17N3.ClH/c1-15-7-9-16(10-8-15)13(11-14)12-5-3-2-4-6-12;/h2-6,13H,7-10H2,1H3;1H
InChIKey
JVNBDMVHQYBYPL-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)C(c1ccccc1)C#N.Cl
Isomeric Smiles
Cl.c1(ccccc1)C(N1CCN(CC1)C)C#N
Calculated Properties
JChem
Acid pKa
14.903367
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.6235362
LogD (pH = 7.4)
1.0667627
Log P
1.5096506
Molar Refractivity
65.46
Polarizability
25.399021
Polar Surface Area
30.27
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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