Molecule

ID:48419

General Information
Structure
Molecular Formula
C₁₂H₁₈ClN₃
Molecular Mass
239.74442
Exact Mass
239.11892527
Charge
0
InChI
InChI=1S/C12H18ClN3/c1-2-16(10-6-4-3-5-7-10)12-9-14-8-11(13)15-12/h8-10H,2-7H2,1H3
InChIKey
FSVLCSQOWHRDBG-UHFFFAOYSA-N
Canonic Smiles
CCN(c1cncc(n1)Cl)C1CCCCC1
Isomeric Smiles
n1c(N(C2CCCCC2)CC)cncc1Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2207005
LogD (pH = 7.4)
3.2207026
Log P
3.2207026
Molar Refractivity
68.1152
Polarizability
25.628603
Polar Surface Area
29.02
Rotatable Bonds
3
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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