Molecule

ID:1397

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₃N₃O₃S₂
Molecular Mass
475.66712
Exact Mass
475.19633393
Charge
0
InChI
InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3
InChIKey
JOMHSQGEWSNUKU-UHFFFAOYSA-N
Canonic Smiles
OCCC1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C
Isomeric Smiles
S1c2c(N(CCCN3CCC(CC3)CCO)c3c1cccc3)cc(S(=O)(=O)N(C)C)cc2
Calculated Properties
JChem
Acid pKa
17.086569
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.0069175824
LogD (pH = 7.4)
1.6610992
Log P
3.1296136
Molar Refractivity
134.1231
Polarizability
52.15257
Polar Surface Area
64.09
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.94
LOG S
-4.57
Solubility (Water)
1.27e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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