Molecule

ID:73045

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅ClN₂O
Molecular Mass
296.8355
Exact Mass
296.16554111
Charge
0
InChI
InChI=1S/C16H24N2O.ClH/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14;/h8,19H,6-7,9H2,1-5H3,(H,17,18);1H
InChIKey
BEEDODBODQVSIM-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(c(c(c1CC1=NCCN1)C)O)C(C)(C)C.Cl
Isomeric Smiles
c1(c(c(c(c(c1)C)CC1=NCCN1)C)O)C(C)(C)C.Cl
Calculated Properties
JChem
LogD (pH = 7.4)
1.20
LogD (pH = 5.5)
1.06
Log P
3.03
Rotatable Bonds
3
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
10.15
Polar Surface Area
44.62
Polarizability
30.65
Molar Refractivity
79.80
LOG S
-2.99
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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