Molecule

ID:134204

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₈N₆O₈S--
Molecular Mass
618.70172
Exact Mass
618.24718321
Charge
-2
InChI
InChI=1S/2C14H19N3O2.H2O4S/c2*1-15-14(18)19-9-4-5-12-11(8-9)10-6-7-16(2)13(10)17(12)3;1-5(2,3)4/h2*4-5,8,10,13H,6-7H2,1-3H3,(H,15,18);(H2,1,2,3,4)/p-2
InChIKey
ZRJSYORSXVBZNZ-UHFFFAOYSA-L
Canonic Smiles
[O-]S(=O)(=O)[O-].CNC(=O)Oc1ccc2c(c1)C1CCN(C1N2C)C.CNC(=O)Oc1ccc2c(c1)C1CCN(C1N2C)C
Isomeric Smiles
CNC(=O)Oc1ccc2c(c1)C1CCN(C1N2C)C.CNC(=O)Oc1ccc2c(c1)C1CCN(C1N2C)C.[O-]S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
14.772492
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4661467
LogD (pH = 7.4)
1.6519498
Log P
1.7401814
Molar Refractivity
74.0539
Polarizability
28.06956
Polar Surface Area
44.81
Rotatable Bonds
4
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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