Molecule

ID:44927

General Information
Structure
Molecular Formula
C₁₅H₂₀ClIN₂O₃
Molecular Mass
438.68837
Exact Mass
438.02071819
Charge
0
InChI
InChI=1S/C15H20ClIN2O3/c1-15(2,3)22-14(20)19-5-4-10(8-19)9-21-11-6-12(17)13(16)18-7-11/h6-7,10H,4-5,8-9H2,1-3H3
InChIKey
YNHFHKOVLUOVIG-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(C1)COc1cnc(c(c1)I)Cl)OC(C)(C)C
Isomeric Smiles
c1(cnc(c(c1)I)Cl)OCC1CCN(C1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3356082
LogD (pH = 7.4)
3.3356085
Log P
3.3356085
Molar Refractivity
94.8626
Polarizability
36.936375
Polar Surface Area
51.66
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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