Molecule

ID:114720

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O
Molecular Mass
138.1671
Exact Mass
138.07931295
Charge
0
InChI
InChI=1S/C7H10N2O/c1-4-3-5(2)9-7(10)6(4)8/h3H,8H2,1-2H3,(H,9,10)
InChIKey
JBISJJNEYJHFNE-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)[nH]c(=O)c1N
Isomeric Smiles
c1(=O)c(c(cc([nH]1)C)C)N
Calculated Properties
JChem
Acid pKa
11.593573
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.42171675
LogD (pH = 7.4)
-0.4217341
Log P
-0.4217094
Molar Refractivity
41.7713
Polarizability
14.759058
Polar Surface Area
55.12
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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