Molecule

ID:70516

General Information
Structure
MolImage
Molecular Formula
C₃₅H₃₈N₄O₆
Molecular Mass
610.69942
Exact Mass
610.27913496
Charge
0
InChI
InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3
InChIKey
ANEBWFXPVPTEET-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)C
Isomeric Smiles
C1(=C(C(C(=C(N1)C)C(=O)OC)c1cc(ccc1)[N+](=O)[O-])C(=O)OCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)C
Calculated Properties
JChem
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
2.5662723
LogD (pH = 7.4)
4.3405566
Log P
5.189972
Molar Refractivity
174.1251
Polarizability
66.449524
Polar Surface Area
114.25
Rotatable Bonds
12
Lipinski's Rule of Five
false
Acid pKa
19.468227
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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