Molecule

ID:48363

General Information
Structure
MolImage
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)12-8-11(13)14-9-15-12/h8-10H,2-7H2,1H3
InChIKey
OGDJIHRXJZFUGC-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ncnc(c1)Cl)C1CCCCC1
Isomeric Smiles
c1(cc(ncn1)Cl)N(C1CCCCC1)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7316425
LogD (pH = 7.4)
3.7325258
Log P
3.7325373
Molar Refractivity
69.0933
Polarizability
25.615286
Polar Surface Area
29.02
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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