Molecule

ID:132879

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₂ClN₃O₈S
Molecular Mass
606.08698
Exact Mass
605.15986368
Charge
0
InChI
InChI=1S/C20H24ClN3S.2C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKey
DSKIOWHQLUWFLG-SPIKMXEPSA-N
Canonic Smiles
CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2.OC(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=O)O
Isomeric Smiles
CN1CCN(CC1)CCCN1c2c(ccc(c2)Cl)Sc2c1cccc2.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5868546
LogD (pH = 7.4)
3.352362
Log P
4.3821197
Molar Refractivity
109.8064
Polarizability
42.294575
Polar Surface Area
9.72
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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