Molecule

ID:57002

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆N₂O₂
Molecular Mass
292.33184
Exact Mass
292.12117776
Charge
0
InChI
InChI=1S/C18H16N2O2/c1-10-6-11(2)17-14(7-10)15(18(21)22)9-16(20-17)12-4-3-5-13(19)8-12/h3-9H,19H2,1-2H3,(H,21,22)
InChIKey
CGXNDIVLQCABQR-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C
Isomeric Smiles
c1(cc(c2c(c1)c(cc(n2)c1cccc(c1)N)C(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.3189392
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.129421
LogD (pH = 7.4)
0.6814201
Log P
3.2795527
Molar Refractivity
86.7825
Polarizability
34.956676
Polar Surface Area
76.21
Rotatable Bonds
2
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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