Molecule

ID:6031

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₇N₃O₅S
Molecular Mass
469.55328
Exact Mass
469.16714198
Charge
0
InChI
InChI=1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19-,20-,21+,24+/m1/s1
InChIKey
LSJKARAMQNGZDF-YOEKFXIASA-N
Canonic Smiles
O=C1C[C@H]2[C@@H]3CCc4c([C@H]3CC[C@@]2(C(=O)N1Cc1cccnc1)C)ccc(c4)OS(=O)(=O)N
Isomeric Smiles
O=S(=O)(Oc1cc2c(cc1)[C@@H]1[C@@H](CC2)[C@H]2[C@@](CC1)(C)C(=O)N(C(=O)C2)Cc1cccnc1)N
Calculated Properties
JChem
Acid pKa
10.85121
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.3250077
LogD (pH = 7.4)
2.39565
Log P
2.396788
Molar Refractivity
121.198
Polarizability
47.92723
Polar Surface Area
119.66
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.65
LOG S
-4.21
Solubility (Water)
2.87e-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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