Molecule

ID:1338

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄Cl₂N₂O₂
Molecular Mass
349.21126
Exact Mass
348.04323306
Charge
0
InChI
InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)
InChIKey
ZIXNZOBDFKSQTC-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2ccc(cc2C2(N(C1)CCO2)c1ccccc1Cl)Cl
Isomeric Smiles
Clc1c(C23OCCN2CC(=O)Nc2c3cc(Cl)cc2)cccc1
Calculated Properties
JChem
Acid pKa
12.688303
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.127385
LogD (pH = 7.4)
4.12792
Log P
4.127929
Molar Refractivity
91.0465
Polarizability
34.837685
Polar Surface Area
41.57
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.56
LOG S
-4.12
Solubility (Water)
2.66e-02 g/l
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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