Molecule

ID:55971

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c1-10(2)9(13)11-7-5-3-4-6-8(7)12-10/h3-6,12H,1-2H3,(H,11,13)
InChIKey
RDKNTOVJVFYGPA-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2ccccc2NC1(C)C
Isomeric Smiles
C1(=O)Nc2c(NC1(C)C)cccc2
Calculated Properties
JChem
Acid pKa
12.998613
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.386529
LogD (pH = 7.4)
1.3865916
Log P
1.3865935
Molar Refractivity
53.7629
Polarizability
19.299452
Polar Surface Area
41.13
Rotatable Bonds
0
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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