Molecule

ID:22834

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆Cl₂N₂O₃
Molecular Mass
355.21584
Exact Mass
354.05379774
Charge
0
InChI
InChI=1S/C16H16Cl2N2O3/c1-9(23-14-5-3-10(17)7-12(14)18)16(21)20-13-8-11(19)4-6-15(13)22-2/h3-9H,19H2,1-2H3,(H,20,21)
InChIKey
HAQHRYSSNZJCQY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)C(Oc1ccc(cc1Cl)Cl)C)N
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1OC)C(Oc1c(cc(cc1)Cl)Cl)C
Calculated Properties
JChem
Acid pKa
11.51027
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.4832473
LogD (pH = 7.4)
3.517627
Log P
3.5181162
Molar Refractivity
92.1502
Polarizability
34.793076
Polar Surface Area
73.58
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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