Molecule

ID:51487

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₂O₃
Molecular Mass
324.80254
Exact Mass
324.12407022
Charge
0
InChI
InChI=1S/C16H21ClN2O3/c1-16(2,3)22-15(21)19-8-6-18(7-9-19)14-5-4-13(17)10-12(14)11-20/h4-5,10-11H,6-9H2,1-3H3
InChIKey
QYUKBCDPNJYYKP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Cl)ccc1N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CCN(c2c(cc(cc2)Cl)C=O)CC1)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.145097
LogD (pH = 7.4)
3.1451013
Log P
3.1451013
Molar Refractivity
87.6259
Polarizability
33.006275
Polar Surface Area
49.85
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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