Molecule
ID:124400
General Information
Molecular Formula
C₁₂H₁₇ClN₂O₂
Molecular Mass
256.72858
Exact Mass
256.09785547
Charge
0
InChI
InChI=1S/C12H16N2O2.ClH/c1-16-12(15)10-8-9(13)4-5-11(10)14-6-2-3-7-14;/h4-5,8H,2-3,6-7,13H2,1H3;1H
InChIKey
MJCBGHHHGAABQU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(N)ccc1N1CCCC1.Cl
Isomeric Smiles
c1(c(N2CCCC2)ccc(c1)N)C(=O)OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6188608
LogD (pH = 7.4)
1.6610723
Log P
1.6616381
Molar Refractivity
64.7533
Polarizability
23.667593
Polar Surface Area
55.56
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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