Molecule

ID:6322

General Information
Structure
Molecular Formula
C₁₈H₂₁ClN₂O₃
Molecular Mass
348.82394
Exact Mass
348.12407022
Charge
0
InChI
InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3
InChIKey
FCSKOFQQCWLGMV-UHFFFAOYSA-N
Canonic Smiles
Cc1noc(c1)CCCCCOc1ccc(cc1Cl)C1=NCCO1
Isomeric Smiles
o1nc(C)cc1CCCCCOc1ccc(cc1Cl)C1=NCCO1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.859024
LogD (pH = 7.4)
3.861658
Log P
3.8616917
Molar Refractivity
93.8406
Polarizability
35.591896
Polar Surface Area
56.85
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.48
LOG S
-4.31
Solubility (Water)
1.72e-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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