Molecule

ID:41813

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O
Molecular Mass
200.23648
Exact Mass
200.09496301
Charge
0
InChI
InChI=1S/C12H12N2O/c1-10(14-8-7-13)9-12(15)11-5-3-2-4-6-11/h2-6,9,14H,8H2,1H3/b10-9+
InChIKey
MQXWNHJYEZSWDC-MDZDMXLPSA-N
Canonic Smiles
N#CCN/C(=C/C(=O)c1ccccc1)/C
Isomeric Smiles
C(=C(\NCC#N)/C)/C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
17.61787
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1004403
LogD (pH = 7.4)
1.1004448
Log P
1.1004449
Molar Refractivity
60.4013
Polarizability
22.164255
Polar Surface Area
52.89
Rotatable Bonds
4
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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