Molecule

ID:4983

General Information
Structure
Molecular Formula
C₁₇H₁₆Cl₂N₂O₂
Molecular Mass
351.22714
Exact Mass
350.05888312
Charge
0
InChI
InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1
InChIKey
CJPLEFFCVDQQFZ-INIZCTEOSA-N
Canonic Smiles
Cc1ccc(c(c1)N[C@@H](c1c(Cl)cccc1Cl)C(=O)N)C(=O)C
Isomeric Smiles
C(=O)([C@H](c1c(cccc1Cl)Cl)Nc1c(ccc(c1)C)C(=O)C)N
Calculated Properties
JChem
Acid pKa
12.133016
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.9826522
LogD (pH = 7.4)
3.982645
Log P
3.9826522
Molar Refractivity
93.5701
Polarizability
35.225945
Polar Surface Area
72.19
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.99
LOG S
-5.47
Solubility (Water)
1.19e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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