Molecule

ID:132917

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₅N₃O₂
Molecular Mass
399.4849
Exact Mass
399.19467706
Charge
0
InChI
InChI=1S/C25H25N3O2/c29-20-12-10-19(11-13-20)23-16-28-24(21(26-23)14-17-8-4-5-9-17)27-22(25(28)30)15-18-6-2-1-3-7-18/h1-3,6-7,10-13,16-17,26,29H,4-5,8-9,14-15H2
InChIKey
YEGCUOQUFAXCMK-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1[nH]c(CC2CCCC2)c2n(c1)c(=O)c(n2)Cc1ccccc1
Isomeric Smiles
c1ccc(cc1)Cc1c(=O)n2cc([nH]c(c2n1)CC1CCCC1)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.455025
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.7255297
LogD (pH = 7.4)
4.7218027
Log P
4.7255883
Molar Refractivity
128.3653
Polarizability
44.942738
Polar Surface Area
64.93
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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