Molecule

ID:130365

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇ClN₂O₂
Molecular Mass
328.79278
Exact Mass
328.09785547
Charge
0
InChI
InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-,18+/m1/s1
InChIKey
VCCZBYPHZRWKFY-XIKOKIGWSA-N
Canonic Smiles
O=C1CN2C[C@H](O[C@]2(c2c(N1)ccc(c2)Cl)c1ccccc1)C
Isomeric Smiles
Clc1ccc2NC(=O)CN3C[C@H](O[C@]3(c2c1)c1ccccc1)C
Calculated Properties
JChem
Acid pKa
12.688562
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9334059
LogD (pH = 7.4)
3.9403677
Log P
3.9404595
Molar Refractivity
90.6605
Polarizability
34.774826
Polar Surface Area
41.57
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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