Molecule

ID:3393

General Information
Structure
Molecular Formula
C₂₇H₂₉NO₄S
Molecular Mass
463.58846
Exact Mass
463.18172941
Charge
0
InChI
InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27-/m1/s1
InChIKey
TWZNCTCQAGRUGQ-KAYWLYCHSA-N
Canonic Smiles
Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@@H]1c1ccc(cc1)OCCN1CCCCC1
Isomeric Smiles
Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Calculated Properties
JChem
Acid pKa
9.454757
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.5481935
LogD (pH = 7.4)
4.205167
Log P
5.2694077
Molar Refractivity
132.6382
Polarizability
51.765297
Polar Surface Area
62.16
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.66
LOG S
-5.46
Solubility (Water)
1.62e-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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