Molecule

ID:133890

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O
Molecular Mass
242.31622
Exact Mass
242.14191321
Charge
0
InChI
InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3-/t10-,15-/m1/s1
InChIKey
ZRJBHWIHUMBLCN-HNWKQCISSA-N
Canonic Smiles
C/C=C\1/[C@@H]2C=C(C[C@]1(N)c1c(C2)[nH]c(=O)cc1)C
Isomeric Smiles
C/C=C\1/[C@H]2Cc3c(ccc(=O)[nH]3)[C@]1(CC(=C2)C)N
Calculated Properties
JChem
Acid pKa
11.107823
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.3114355
LogD (pH = 7.4)
-1.0717244
Log P
0.6177158
Molar Refractivity
75.795
Polarizability
27.949518
Polar Surface Area
55.12
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation