Molecule

ID:4332

General Information
Structure
MolImage
Molecular Formula
C₅₁H₄₀N₆O₂₃S₆
Molecular Mass
1297.2797
Exact Mass
1296.04690757
Charge
0
InChI
InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
InChIKey
FIAFUQMPZJWCLV-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
Isomeric Smiles
S(=O)(=O)(O)c1c2c(c(S(=O)(=O)O)ccc2NC(=O)c2cc(NC(=O)c3cc(NC(=O)Nc4cc(C(=O)Nc5cc(C(=O)Nc6c7c(c(S(=O)(=O)O)cc6)cc(S(=O)(=O)O)cc7S(=O)(=O)O)ccc5C)ccc4)ccc3)c(cc2)C)cc(S(=O)(=O)O)c1
Calculated Properties
JChem
LogD (pH = 7.4)
-8.68
LogD (pH = 5.5)
-8.68
Log P
5.58
Rotatable Bonds
16
H Donor
12
H Acceptors
23
Lipinski's Rule of Five
false
Acid pKa
-3.46
Polar Surface Area
483.75
Polarizability
121.93
Molar Refractivity
314.90
LOG S
-5.37
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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