Molecule

ID:74613

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₃O
Molecular Mass
295.37884
Exact Mass
295.16846231
Charge
0
InChI
InChI=1S/C18H21N3O/c1-18(2,3)17(22)14(10-19)11-20-9-8-13-12-21-16-7-5-4-6-15(13)16/h4-7,11-12,20-21H,8-9H2,1-3H3
InChIKey
XUITWMKPRLPVGQ-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C\NCCc1c[nH]c2c1cccc2)/C(=O)C(C)(C)C
Isomeric Smiles
[nH]1cc(c2c1cccc2)CCN/C=C(/C(=O)C(C)(C)C)\C#N
Calculated Properties
JChem
Acid pKa
17.163387
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7908509
LogD (pH = 7.4)
3.790851
Log P
3.790851
Molar Refractivity
88.4624
Polarizability
34.70396
Polar Surface Area
68.68
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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