Molecule
ID:106365
General Information
Molecular Formula
C₃₂H₄₃F₃N₆O₉S
Molecular Mass
744.7788296
Exact Mass
744.27643265
Charge
0
InChI
InChI=1S/C32H43F3N6O9S/c1-16(2)27(37-17(3)42)31(49)40-21(7-5-6-11-36)28(46)39-22(10-12-51-4)29(47)41-23(15-25(43)44)30(48)38-18-8-9-19-20(32(33,34)35)14-26(45)50-24(19)13-18/h8-9,13-14,16,21-23,27H,5-7,10-12,15,36H2,1-4H3,(H,37,42)(H,38,48)(H,39,46)(H,40,49)(H,41,47)(H,43,44)/t21-,22-,23-,27-/m0/s1
InChIKey
GLRBHIOSUHGXNA-FAWUNYRSSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC(=O)O)CCSC)NC(=O)[C@H](C(C)C)NC(=O)C
Isomeric Smiles
CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.3751893
H Acceptors
9
H Donor
7
LogD (pH = 5.5)
-1.9612485
LogD (pH = 7.4)
-1.9592642
Log P
-1.9589041
Molar Refractivity
180.2476
Polarizability
68.739456
Polar Surface Area
235.12
Rotatable Bonds
20
Lipinski's Rule of Five
false
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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