Molecule

ID:48424

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₃
Molecular Mass
247.72336
Exact Mass
247.08762514
Charge
0
InChI
InChI=1S/C13H14ClN3/c1-2-17(10-11-6-4-3-5-7-11)13-9-15-8-12(14)16-13/h3-9H,2,10H2,1H3
InChIKey
QAVLRKVJMOTSJQ-UHFFFAOYSA-N
Canonic Smiles
CCN(c1cncc(n1)Cl)Cc1ccccc1
Isomeric Smiles
n1c(N(Cc2ccccc2)CC)cncc1Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.145903
LogD (pH = 7.4)
3.1459053
Log P
3.1459053
Molar Refractivity
71.7136
Polarizability
26.734987
Polar Surface Area
29.02
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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