Molecule

ID:102938

General Information
Structure
MolImage
Molecular Formula
C₃₆H₄₅Cl₂N₇O₁₃
Molecular Mass
854.6876
Exact Mass
853.2452399
Charge
0
InChI
InChI=1S/C36H30Cl2N2O13.5H3N/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36;;;;;/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50);5*1H3
InChIKey
ABPVTPOQYAKASW-UHFFFAOYSA-N
Canonic Smiles
[O-]C(=O)CN(c1ccc(cc1OCCOc1cc(C)ccc1N(CC(=O)[O-])CC(=O)[O-])c1c2cc(Cl)c(=O)cc2oc2c1cc(Cl)c(c2)[O-])CC(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
Isomeric Smiles
[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc(ccc2N(CC(=O)[O-])CC(=O)[O-])c2c3cc(Cl)c(=O)cc3oc3cc([O-])c(Cl)cc23)c1
Calculated Properties
JChem
Acid pKa
3.0295534
H Acceptors
15
H Donor
0
LogD (pH = 5.5)
-2.7283058
LogD (pH = 7.4)
-9.776855
Log P
4.748064
Molar Refractivity
254.9034
Polarizability
70.83063
Polar Surface Area
234.82
Rotatable Bonds
16
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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