Molecule

ID:37822

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₃
Molecular Mass
251.75512
Exact Mass
251.11892527
Charge
0
InChI
InChI=1S/C13H17N3.ClH/c1-2-4-13-12(3-1)11(9-15-13)10-16-7-5-14-6-8-16;/h1-4,9,14-15H,5-8,10H2;1H
InChIKey
ZEUPEPGWIHGGDF-UHFFFAOYSA-N
Canonic Smiles
N1CCN(CC1)Cc1c[nH]c2c1cccc2.Cl
Isomeric Smiles
c1ccc2c(c1)c(c[nH]2)CN1CCNCC1.Cl
Calculated Properties
JChem
Acid pKa
15.973106
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.864603
LogD (pH = 7.4)
-0.50730973
Log P
1.4774762
Molar Refractivity
66.4426
Polarizability
27.154224
Polar Surface Area
31.06
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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