Molecule

ID:2345

General Information
Structure
Molecular Formula
C₁₇H₂₂Cl₂N₂O
Molecular Mass
341.27538
Exact Mass
340.11091869
Charge
0
InChI
InChI=1S/C17H22Cl2N2O/c1-2-3-4-5-8-17(22,12-21-10-9-20-13-21)15-7-6-14(18)11-16(15)19/h6-7,9-11,13,22H,2-5,8,12H2,1H3/t17-/m0/s1
InChIKey
WJBNLGBHMWNHRZ-KRWDZBQOSA-N
Canonic Smiles
CCCCCC[C@@](c1ccc(cc1Cl)Cl)(Cn1cncc1)O
Isomeric Smiles
[C@@](O)(c1ccc(cc1Cl)Cl)(CCCCCC)Cn1ccnc1
Calculated Properties
JChem
Acid pKa
13.42397
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.4321127
LogD (pH = 7.4)
4.896629
Log P
4.9620533
Molar Refractivity
91.6604
Polarizability
35.74895
Polar Surface Area
38.05
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.99
LOG S
-4.86
Solubility (Water)
4.72e-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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