Molecule

ID:47623

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClN₃O
Molecular Mass
255.74382
Exact Mass
255.11383989
Charge
0
InChI
InChI=1S/C12H18ClN3O/c13-10-2-1-3-11(14)12(10)16-6-4-15(5-7-16)8-9-17/h1-3,17H,4-9,14H2
InChIKey
NVOMZILQZBWBLB-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1c(N)cccc1Cl
Isomeric Smiles
N1(c2c(N)cccc2Cl)CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.28024933
LogD (pH = 7.4)
0.92146266
Log P
1.013426
Molar Refractivity
72.3342
Polarizability
26.952675
Polar Surface Area
52.73
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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