Molecule

ID:133061

General Information
Structure
MolImage
Molecular Formula
C₃₆H₄₀ClN₃O₆
Molecular Mass
646.1723
Exact Mass
645.2605637
Charge
0
InChI
InChI=1S/C36H39N3O6.ClH/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29;/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3;1H/t33-;/m0./s1
InChIKey
MHOSUIMBPQVOEU-WAQYZQTGSA-N
Canonic Smiles
COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)C.Cl
Isomeric Smiles
CC1=C([C@@H](C(=C(N1)C)C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)c1cccc(c1)[N+](=O)[O-])C(=O)OC.Cl
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.93182
LogD (pH = 7.4)
3.4240158
Log P
5.5991387
Molar Refractivity
186.8993
Polarizability
66.689835
Polar Surface Area
113.69
Rotatable Bonds
12
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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