Molecule

ID:131213

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁N₃O₂
Molecular Mass
347.41034
Exact Mass
347.16337693
Charge
0
InChI
InChI=1S/C19H17N3.C2H4O2/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;1-2(3)4/h1-12,20H,21-22H2;1H3,(H,3,4)
InChIKey
YIXIVOYGLPFDCY-UHFFFAOYSA-N
Canonic Smiles
N=C1C=C/C(=C(\c2ccc(cc2)N)/c2ccc(cc2)N)/C=C1.CC(=O)O
Isomeric Smiles
CC(=O)O.c1cc(ccc1/C(=C\1/C=CC(=N)C=C1)/c1ccc(cc1)N)N
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.23700853
LogD (pH = 7.4)
1.4144574
Log P
2.8143616
Molar Refractivity
115.9541
Polarizability
34.50045
Polar Surface Area
75.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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