Molecule

ID:84606

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇ClN₂O₃
Molecular Mass
354.87158
Exact Mass
354.17102041
Charge
0
InChI
InChI=1S/C18H27ClN2O3/c1-17(2,3)12-7-8-14(13(9-12)18(4,5)6)24-11-16(23)21-20-15(22)10-19/h7-9H,10-11H2,1-6H3,(H,20,22)(H,21,23)
InChIKey
QYIKEDHBOGYTAH-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NNC(=O)COc1ccc(cc1C(C)(C)C)C(C)(C)C
Isomeric Smiles
N(C(=O)COc1ccc(cc1C(C)(C)C)C(C)(C)C)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
8.082458
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5236173
LogD (pH = 7.4)
3.4528046
Log P
3.5246222
Molar Refractivity
95.3789
Polarizability
37.20579
Polar Surface Area
67.43
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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