Molecule

ID:86291

General Information
Structure
Molecular Formula
C₂₀H₂₁ClN₂O
Molecular Mass
340.84654
Exact Mass
340.13424098
Charge
0
InChI
InChI=1S/C20H21ClN2O/c1-13(2)12-15-8-10-16(11-9-15)14(3)19-22-23-20(24-19)17-6-4-5-7-18(17)21/h4-11,13-14H,12H2,1-3H3
InChIKey
BATXQXOZRUSTRJ-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1ccc(cc1)C(c1nnc(o1)c1ccccc1Cl)C)C
Isomeric Smiles
o1c(nnc1c1ccccc1Cl)C(c1ccc(cc1)CC(C)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.773469
LogD (pH = 7.4)
5.773469
Log P
5.773469
Molar Refractivity
109.4189
Polarizability
38.083897
Polar Surface Area
38.92
Rotatable Bonds
5
Lipinski's Rule of Five
false
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
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References
Bioactivity
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