Molecule

ID:129305

General Information
Structure
MolImage
Molecular Formula
C₄₂H₄₄BClO₁₂
Molecular Mass
787.05556
Exact Mass
786.26143493
Charge
0
InChI
InChI=1S/C42H44BO12.ClH/c1-48-39-21-27(9-17-35(39)44)5-13-31-25-32(14-6-28-10-18-36(45)40(22-28)49-2)53-43(52-31)54-33(15-7-29-11-19-37(46)41(23-29)50-3)26-34(55-43)16-8-30-12-20-38(47)42(24-30)51-4;/h5-24,31-34,44-47H,25-26H2,1-4H3;1H/q+1;/p-1
InChIKey
XZWTYNUGOWPDCM-UHFFFAOYSA-M
Canonic Smiles
COc1cc(/C=C/C2CC(/C=C/c3ccc(c(c3)OC)O)O[B+]3(O2)OC(/C=C/c2ccc(c(c2)OC)O)CC(O3)/C=C/c2ccc(c(c2)OC)O)ccc1O.[Cl-]
Isomeric Smiles
[Cl-].Oc1ccc(cc1OC)/C=C/C1CC(O[B+]2(OC(CC(/C=C/c3ccc(O)c(OC)c3)O2)/C=C/c2ccc(O)c(OC)c2)O1)/C=C/c1ccc(O)c(OC)c1
Calculated Properties
JChem
Acid pKa
9.368286
H Acceptors
12
H Donor
4
LogD (pH = 5.5)
6.3777413
LogD (pH = 7.4)
6.3731465
Log P
6.3778
Molar Refractivity
206.1624
Polarizability
80.38025
Polar Surface Area
154.76
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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