Molecule

ID:72795

General Information
Structure
MolImage
Molecular Formula
C₃₄H₃₆MgN₆O₆S₂
Molecular Mass
713.12124
Exact Mass
712.1988166
Charge
0
InChI
InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2
InChIKey
KWORUUGOSLYAGD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc([n-]2)S(=O)Cc1ncc(c(c1C)OC)C.COc1ccc2c(c1)nc([n-]2)S(=O)Cc1ncc(c(c1C)OC)C.[Mg+2]
Isomeric Smiles
c1(c(c(c(nc1)CS(=O)c1nc2c([n-]1)ccc(c2)OC)C)OC)C.c1(ncc(c(c1C)OC)C)CS(=O)c1nc2c([n-]1)ccc(c2)OC.[Mg+2]
Calculated Properties
JChem
Acid pKa
9.677577
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.361734
LogD (pH = 7.4)
2.4305165
Log P
2.433509
Molar Refractivity
94.273
Polarizability
37.099087
Polar Surface Area
74.2
Rotatable Bonds
10
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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