Molecule

ID:47649

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClN₃O
Molecular Mass
255.74382
Exact Mass
255.11383989
Charge
0
InChI
InChI=1S/C12H18ClN3O/c13-10-1-2-12(11(14)9-10)16-5-3-15(4-6-16)7-8-17/h1-2,9,17H,3-8,14H2
InChIKey
PHNNTQSQURBDKC-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cc1N)Cl
Isomeric Smiles
N1(c2c(cc(cc2)Cl)N)CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0269129
LogD (pH = 7.4)
0.63050246
Log P
1.013426
Molar Refractivity
72.3342
Polarizability
26.937315
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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