Molecule

ID:53979

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂ClN₃O₃
Molecular Mass
363.83858
Exact Mass
363.13496926
Charge
0
InChI
InChI=1S/C18H22ClN3O3/c1-18(2,3)25-17(23)22-21-16(20-12-15-5-4-10-24-15)11-13-6-8-14(19)9-7-13/h4-10H,11-12H2,1-3H3,(H,20,21)(H,22,23)
InChIKey
SOKGGXOHULJFDE-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C(\Cc1ccc(cc1)Cl)/NCc1ccco1
Isomeric Smiles
O(C(=O)N/N=C(\Cc1ccc(cc1)Cl)/NCc1ccco1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
8.959324
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.623223
LogD (pH = 7.4)
3.6135793
Log P
3.624055
Molar Refractivity
96.245
Polarizability
37.178333
Polar Surface Area
75.86
Rotatable Bonds
7
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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