Molecule

ID:127652

General Information
Structure
MolImage
Molecular Formula
C₃₄H₃₆N₄O₆
Molecular Mass
596.67284
Exact Mass
596.26348489
Charge
0
InChI
InChI=1S/C34H36N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-
InChIKey
YSGOXYHWZKLANF-AMPAVEGJSA-N
Canonic Smiles
OC(=O)CCC1=C(C)/C/2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)/C(=C5C)CCC(=O)O)/C(=C4C)C(O)C)/C(=C3C)C(O)C
Isomeric Smiles
O=C(O)CCC1=C(/C/2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)/C(=C5C)CCC(=O)O)/C(=C4C)C(O)C)/C(=C3C)C(O)C)C
Calculated Properties
JChem
Acid pKa
2.99426
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-0.4090045
LogD (pH = 7.4)
-3.7061996
Log P
1.1908332
Molar Refractivity
174.3494
Polarizability
62.964542
Polar Surface Area
164.5
Rotatable Bonds
8
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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