Molecule

ID:2237

General Information
Structure
MolImage
Molecular Formula
C₃₇H₄₄N₄O₃
Molecular Mass
592.77026
Exact Mass
592.34134129
Charge
0
InChI
InChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)
InChIKey
JJVQUUYZGJWBPW-UHFFFAOYSA-N
Canonic Smiles
CCCCCc1ccc(cc1)C(=O)N(C1CCN(CC1)Cc1ncc[nH]1)Cc1ccc(cc1)c1ccc(cc1)CC(=O)OC
Isomeric Smiles
CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(cc1)c1ccc(CC(=O)OC)cc1)C1CCN(CC1)Cc1ncc[nH]1
Calculated Properties
JChem
Acid pKa
12.618489
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.2864456
LogD (pH = 7.4)
6.336018
Log P
6.4242506
Molar Refractivity
176.546
Polarizability
69.2495
Polar Surface Area
78.53
Rotatable Bonds
14
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.7
LOG S
-6.14
Solubility (Water)
4.26e-04 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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