Molecule

ID:130782

General Information
Structure
MolImage
Molecular Formula
C₃₅H₃₁Cl₂N₃O₁₃
Molecular Mass
772.53894
Exact Mass
771.12339343
Charge
0
InChI
InChI=1S/C35H28Cl2N2O13.H3N/c36-21-10-19-28(12-25(21)40)52-29-13-26(41)22(37)11-20(29)35(19)18-5-6-24(39(16-33(46)47)17-34(48)49)30(9-18)51-8-7-50-27-4-2-1-3-23(27)38(14-31(42)43)15-32(44)45;/h1-6,9-13,40H,7-8,14-17H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49);1H3
InChIKey
FNBIDSKDJJRWBQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(c1ccc(cc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O)c1c2cc(Cl)c(=O)cc2oc2c1cc(Cl)c(c2)O)CC(=O)O.N
Isomeric Smiles
c1ccc(c(c1)N(CC(=O)O)CC(=O)O)OCCOc1cc(ccc1N(CC(=O)O)CC(=O)O)c1c2cc(c(cc2oc2cc(=O)c(cc12)Cl)O)Cl.N
Calculated Properties
JChem
Acid pKa
3.006507
H Acceptors
15
H Donor
5
LogD (pH = 5.5)
-4.009354
LogD (pH = 7.4)
-11.018325
Log P
3.6637008
Molar Refractivity
195.9635
Polarizability
69.82733
Polar Surface Area
220.67
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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