Molecule

ID:103096

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₇N₃O₅
Molecular Mass
425.47758
Exact Mass
425.19507098
Charge
0
InChI
InChI=1S/C23H27N3O5/c24-18(13-16-8-10-17(27)11-9-16)22(29)26-12-4-7-20(26)21(28)25-19(23(30)31)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-20,27H,4,7,12-14,24H2,(H,25,28)(H,30,31)
InChIKey
RCMWNNJFKNDKQR-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)CC(C(=O)N1CCCC1C(=O)NC(C(=O)O)Cc1ccccc1)N
Isomeric Smiles
NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6549113
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.63348794
LogD (pH = 7.4)
-0.7861426
Log P
-0.6352868
Molar Refractivity
114.0001
Polarizability
44.532787
Polar Surface Area
132.96
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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