Molecule

ID:47646

General Information
Structure
Molecular Formula
C₁₃H₁₉ClN₂
Molecular Mass
238.75636
Exact Mass
238.1236763
Charge
0
InChI
InChI=1S/C13H19ClN2/c1-2-11-5-3-4-8-16(11)13-7-6-10(14)9-12(13)15/h6-7,9,11H,2-5,8,15H2,1H3
InChIKey
OTJVYVHBVUKSNF-UHFFFAOYSA-N
Canonic Smiles
CCC1CCCCN1c1ccc(cc1N)Cl
Isomeric Smiles
N1(c2c(cc(cc2)Cl)N)C(CC)CCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5919986
LogD (pH = 7.4)
3.6451504
Log P
3.6458719
Molar Refractivity
71.0766
Polarizability
26.620014
Polar Surface Area
29.26
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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