Molecule

ID:126152

General Information
Structure
MolImage
Molecular Formula
C₃₃H₃₄N₄O₆
Molecular Mass
582.64626
Exact Mass
582.24783483
Charge
0
InChI
InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)
InChIKey
QBUVFDKTZJNUPP-UHFFFAOYSA-N
Canonic Smiles
C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(c(c3CCC(=O)O)C)/C=C/3\NC(=O)C(=C3C=C)C)/C(=C2C)CCC(=O)O)/NC1=O
Isomeric Smiles
OC(=O)CCc1c(C)c(/C=C/2\NC(=O)C(=C2C=C)C)[nH]c1/C=C/1\N=C(/C=C/2\NC(=O)C(=C2C)C=C)C(=C1CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.8685813
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-0.33365437
LogD (pH = 7.4)
-3.3118656
Log P
0.5727987
Molar Refractivity
169.3551
Polarizability
61.570114
Polar Surface Area
160.95
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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