Molecule

ID:3956

General Information
Structure
Molecular Formula
C₃₃H₃₈N₄O₆
Molecular Mass
586.67802
Exact Mass
586.27913496
Charge
0
InChI
InChI=1S/C33H38N4O6/c1-7-20-18(5)32(42)36-26(20)14-28-22(9-11-30(38)39)16(3)24(34-28)13-25-17(4)23(10-12-31(40)41)29(35-25)15-27-21(8-2)19(6)33(43)37-27/h13-15,34H,7-12H2,1-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b25-13-,26-14-,27-15+
InChIKey
OJKQMHYPQBCGFM-KUFRHRLQSA-N
Canonic Smiles
CCC1=C(C)C(=O)N/C/1=C/C1=N/C(=C\c2[nH]c(c(c2C)CCC(=O)O)/C=C/2\NC(=O)C(=C2CC)C)/C(=C1CCC(=O)O)C
Isomeric Smiles
CCC1=C(C)C(=O)N/C/1=C/C1=N/C(=C\c2[nH]c(/C=C/3\NC(=O)C(=C3CC)C)c(CCC(=O)O)c2C)/C(=C1CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.7666974
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
0.08152143
LogD (pH = 7.4)
-2.8347378
Log P
1.0904282
Molar Refractivity
169.2669
Polarizability
62.05861
Polar Surface Area
160.95
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.8
LOG S
-4.39
Solubility (Water)
2.39e-02 g/l
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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