Molecule

ID:74616

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₂O
Molecular Mass
278.34832
Exact Mass
278.14191321
Charge
0
InChI
InChI=1S/C18H18N2O/c1-13-6-8-14(9-7-13)18(21)19-11-10-15-12-20-17-5-3-2-4-16(15)17/h2-9,12,20H,10-11H2,1H3,(H,19,21)
InChIKey
GGPZCURFVQQROL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)C(=O)NCCc1c[nH]c2c1cccc2
Isomeric Smiles
[nH]1cc(c2c1cccc2)CCNC(=O)c1ccc(cc1)C
Calculated Properties
Provided by Enamine
CLogP
3.45
H Donor
2
Polar Surface Area
44.89
Rotatable Bonds
4
JChem
Log P
3.67
LogD (pH = 7.4)
3.67
LogD (pH = 5.5)
3.67
Rotatable Bonds
4
H Donor
2
H Acceptors
1
Polar Surface Area
44.89
Molar Refractivity
85
Polarizability
32.10
Acid pKa
15.19
Lipinski's Rule of Five
true
LOG S
-4.79
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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