Molecule

ID:410

General Information
Structure
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Molecular Formula
C₃₆H₄₁N₃O₆
Molecular Mass
611.72724
Exact Mass
611.29953605
Charge
0
InChI
InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3
InChIKey
ZDXUKAKRHYTAKV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC(CN(CCC(c1ccccc1)c1ccccc1)C)(C)C)C
Isomeric Smiles
O(C(CN(CCC(c1ccccc1)c1ccccc1)C)(C)C)C(=O)C1=C(NC(=C(C1c1cc([N+](=O)[O-])ccc1)C(=O)OC)C)C
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.808035
LogD (pH = 7.4)
4.450044
Log P
6.4098167
Molar Refractivity
177.853
Polarizability
67.42021
Polar Surface Area
113.69
Rotatable Bonds
14
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.42
LOG S
-6.59
Solubility (Water)
1.56e-04 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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