Molecule

ID:112970

General Information
Structure
Molecular Formula
C₂₁H₂₁ClN₂O₂
Molecular Mass
368.85664
Exact Mass
368.1291556
Charge
0
InChI
InChI=1S/C21H21ClN2O2/c1-23-10-9-20-18(13-23)17-11-16(22)7-8-19(17)24(20)12-14-3-5-15(6-4-14)21(25)26-2/h3-8,11H,9-10,12-13H2,1-2H3
InChIKey
FKPJUKZMKMASRY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)Cn1c2ccc(cc2c2c1CCN(C2)C)Cl
Isomeric Smiles
c12c(n(c3c1cc(cc3)Cl)Cc1ccc(C(=O)OC)cc1)CCN(C2)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2007456
LogD (pH = 7.4)
4.2409835
Log P
4.3002634
Molar Refractivity
105.3241
Polarizability
41.25268
Polar Surface Area
34.47
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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