Molecule

ID:4840

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀Cl₂N₂O₂
Molecular Mass
355.2589
Exact Mass
354.09018325
Charge
0
InChI
InChI=1S/C17H20Cl2N2O2/c18-12-7-13(19)9-14(8-12)20-17(23)11-6-16(22)21(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,20,23)/t11-/m0/s1
InChIKey
YUFADRZDHJKVOT-NSHDSACASA-N
Canonic Smiles
O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cc(Cl)cc(c1)Cl
Isomeric Smiles
C1CC(CCC1)N1C(=O)C[C@@H](C1)C(=O)Nc1cc(Cl)cc(c1)Cl
Calculated Properties
JChem
Acid pKa
13.364553
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4643803
LogD (pH = 7.4)
3.46438
Log P
3.4643805
Molar Refractivity
92.1416
Polarizability
35.32967
Polar Surface Area
49.41
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.01
LOG S
-4.3
Solubility (Water)
1.78e-02 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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