Molecule

ID:23679

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀N₂O₄
Molecular Mass
374.4739
Exact Mass
374.22055745
Charge
0
InChI
InChI=1S/C21H30N2O4/c1-3-13-23(14-4-2)20(25)15-9-11-16(12-10-15)22-19(24)17-7-5-6-8-18(17)21(26)27/h9-12,17-18H,3-8,13-14H2,1-2H3,(H,22,24)(H,26,27)
InChIKey
JAECRSGGHKIPFZ-UHFFFAOYSA-N
Canonic Smiles
CCCN(C(=O)c1ccc(cc1)NC(=O)C1CCCCC1C(=O)O)CCC
Isomeric Smiles
C(=O)(C1C(C(=O)O)CCCC1)Nc1ccc(C(=O)N(CCC)CCC)cc1
Calculated Properties
JChem
Acid pKa
4.058226
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1501024
LogD (pH = 7.4)
0.47907567
Log P
3.603856
Molar Refractivity
105.7801
Polarizability
39.93727
Polar Surface Area
86.71
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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