Molecule

ID:4504

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₄N₂O₂S₂
Molecular Mass
424.57886
Exact Mass
424.12792002
Charge
0
InChI
InChI=1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3
InChIKey
VCUDZTCDUDDJGG-UHFFFAOYSA-N
Canonic Smiles
CSc1sc(c2c1cccc2)C(=O)N1CCC2(CC1)COc1c2cc(CN)cc1
Isomeric Smiles
c1cc(cc2C3(COc12)CCN(CC3)C(=O)c1c2c(c(s1)SC)cccc2)CN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7594663
LogD (pH = 7.4)
1.7174916
Log P
3.7449489
Molar Refractivity
119.8994
Polarizability
47.477806
Polar Surface Area
55.56
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.7
LOG S
-5.36
Solubility (Water)
1.84e-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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