Molecule

ID:129188

General Information
Structure
MolImage
Molecular Formula
C₃₄H₃₀N₂O₆S
Molecular Mass
594.6768
Exact Mass
594.18245769
Charge
0
InChI
InChI=1S/C23H16O6.C11H14N2S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3
InChIKey
AQXXZDYPVDOQEE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O.CN1CCCN=C1/C=C/c1cccs1
Isomeric Smiles
O=C(O)c1cc2c(cccc2)c(c1O)Cc1c2c(cc(C(=O)O)c1O)cccc2.N1=C(/C=C/c2sccc2)N(C)CCC1
Calculated Properties
JChem
Acid pKa
2.3815763
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.5700001
LogD (pH = 7.4)
-0.95232564
Log P
6.0520287
Molar Refractivity
107.1698
Polarizability
42.550995
Polar Surface Area
115.06
Rotatable Bonds
6
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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