Molecule

ID:127635

General Information
Structure
Molecular Formula
C₂₅H₂₄ClN₃O₃S
Molecular Mass
481.99436
Exact Mass
481.12269032
Charge
0
InChI
InChI=1S/C25H24ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3
InChIKey
MWULMTACIBZPGN-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OCCN1CCCC1)n1cnc2c(c1=O)sc(c2)c1ccc(cc1)Cl
Isomeric Smiles
C1CCCN1CCOc1ccc(cc1OC)n1cnc2cc(sc2c1=O)c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.9843209
LogD (pH = 7.4)
3.7319515
Log P
4.876333
Molar Refractivity
132.6752
Polarizability
51.286602
Polar Surface Area
54.37
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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