Molecule

ID:51476

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀ClN₃O
Molecular Mass
305.8025
Exact Mass
305.12948996
Charge
0
InChI
InChI=1S/C16H19N3O.ClH/c1-20-12-4-5-14-13(11-12)18-16(6-8-17-9-7-16)15-3-2-10-19(14)15;/h2-5,10-11,17-18H,6-9H2,1H3;1H
InChIKey
VCJVMCUCTLFIGD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)NC1(c3n2ccc3)CCNCC1.Cl
Isomeric Smiles
n12c(C3(Nc4c1ccc(c4)OC)CCNCC3)ccc2.Cl
Calculated Properties
JChem
Acid pKa
16.009842
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.7830675
LogD (pH = 7.4)
-1.5638527
Log P
0.7276
Molar Refractivity
90.9455
Polarizability
31.249893
Polar Surface Area
38.22
Rotatable Bonds
1
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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