Molecule

ID:28102

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆ClN₃O₃
Molecular Mass
333.76954
Exact Mass
333.08801907
Charge
0
InChI
InChI=1S/C16H16ClN3O3/c1-22-9-13-15(10-3-5-12(23-2)6-4-10)16-18-11(8-17)7-14(21)20(16)19-13/h3-7,18H,8-9H2,1-2H3
InChIKey
WPTSOBDQPDBXFD-UHFFFAOYSA-N
Canonic Smiles
COCc1nn2c(c1c1ccc(cc1)OC)[nH]c(cc2=O)CCl
Isomeric Smiles
n12c(c(c(n1)COC)c1ccc(cc1)OC)[nH]c(cc2=O)CCl
Calculated Properties
JChem
Acid pKa
11.347248
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.0621204
LogD (pH = 7.4)
2.0620773
Log P
2.0621238
Molar Refractivity
89.885
Polarizability
34.389835
Polar Surface Area
65.38
Rotatable Bonds
5
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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