Molecule

ID:37053

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇ClN₂O₂
Molecular Mass
328.79278
Exact Mass
328.09785547
Charge
0
InChI
InChI=1S/C18H16N2O2.ClH/c1-2-4-14-12(3-1)13-7-8-19-17(18(13)20-14)11-5-6-15-16(9-11)22-10-21-15;/h1-6,9,17,19-20H,7-8,10H2;1H
InChIKey
NXMSCMHULUTGBV-UHFFFAOYSA-N
Canonic Smiles
C1Oc2c(O1)cc(cc2)C1NCCc2c1[nH]c1c2cccc1.Cl
Isomeric Smiles
[nH]1c2c(cccc2)c2c1C(NCC2)c1ccc2c(c1)OCO2.Cl
Calculated Properties
JChem
Acid pKa
16.279589
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.4664528
LogD (pH = 7.4)
2.1999266
Log P
2.99772
Molar Refractivity
83.6293
Polarizability
33.850544
Polar Surface Area
46.28
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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