Molecule

ID:105792

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₄F₃N₃O₉S
Molecular Mass
669.6658696
Exact Mass
669.19678534
Charge
0
InChI
InChI=1S/C22H26F3N3OS.2C4H4O4/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29;2*5-3(6)1-2-4(7)8/h1-2,4-7,16,29H,3,8-15H2;2*1-2H,(H,5,6)(H,7,8)
InChIKey
GTJLCONXCUYJOF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
Isomeric Smiles
OCCN1CCN(CCCN2c3c(Sc4c2cc(cc4)C(F)(F)F)cccc3)CC1.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
15.593098
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3181694
LogD (pH = 7.4)
3.0929255
Log P
3.9658215
Molar Refractivity
117.2676
Polarizability
43.838596
Polar Surface Area
29.95
Rotatable Bonds
11
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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