Molecule

ID:23151

General Information
Structure
Molecular Formula
C₁₆H₁₇ClN₂O₂
Molecular Mass
304.77138
Exact Mass
304.09785547
Charge
0
InChI
InChI=1S/C16H17ClN2O2/c1-10-3-4-11(2)15(7-10)21-9-16(20)19-12-5-6-13(17)14(18)8-12/h3-8H,9,18H2,1-2H3,(H,19,20)
InChIKey
WOKZRSPZYJSGNX-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(c(c1)N)Cl)COc1cc(C)ccc1C
Isomeric Smiles
c1(cc(NC(=O)COc2c(ccc(c2)C)C)ccc1Cl)N
Calculated Properties
JChem
Acid pKa
12.540733
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.529516
LogD (pH = 7.4)
3.5298142
Log P
3.5298212
Molar Refractivity
86.4707
Polarizability
32.018383
Polar Surface Area
64.35
Rotatable Bonds
4
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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