Molecule

ID:132853

General Information
Structure
MolImage
Molecular Formula
C₄₀H₅₄N₄O₁₀S
Molecular Mass
782.94256
Exact Mass
782.35606495
Charge
0
InChI
InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14?,19-,20+;;;/m11.../s1
InChIKey
ZHNFLHYOFXQIOW-WFTMRWCJSA-N
Canonic Smiles
OS(=O)(=O)O.C=C[C@@H]1CN2CCC1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O.C=C[C@@H]1CN2CCC1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O.O.O
Isomeric Smiles
COc1ccc2c(c1)c(ccn2)[C@@H]([C@H]1CC2CCN1C[C@H]2C=C)O.COc1ccc2c(c1)c(ccn2)[C@@H]([C@H]1CC2CCN1C[C@H]2C=C)O.O.O.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
13.892048
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7213722
LogD (pH = 7.4)
0.863951
Log P
2.513464
Molar Refractivity
94.6936
Polarizability
38.350784
Polar Surface Area
45.59
Rotatable Bonds
8
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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