Molecule

ID:2343

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₉NO₄S
Molecular Mass
463.58846
Exact Mass
463.18172941
Charge
0
InChI
InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26-,27-/m0/s1
InChIKey
UZOOIPXOYYJULJ-OALGXETFSA-N
Canonic Smiles
Oc1ccc(cc1)[C@@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OC[C@@H](N1CCCC1)C
Isomeric Smiles
C[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@H]1c1ccc(O)cc1)N1CCCC1
Calculated Properties
JChem
Acid pKa
9.553565
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.3286734
LogD (pH = 7.4)
3.7922926
Log P
5.0346613
Molar Refractivity
132.456
Polarizability
51.765285
Polar Surface Area
62.16
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.69
LOG S
-5.42
Solubility (Water)
1.78e-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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