Molecule

ID:35514

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O
Molecular Mass
164.20438
Exact Mass
164.09496301
Charge
0
InChI
InChI=1S/C9H12N2O/c1-7-2-4-8(5-3-7)6-9(12)11-10/h2-5H,6,10H2,1H3,(H,11,12)
InChIKey
WIVOCOQKIVAVRM-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1ccc(cc1)C
Isomeric Smiles
C(=O)(NN)Cc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
13.126562
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.0192242
LogD (pH = 7.4)
1.020974
Log P
1.0209972
Molar Refractivity
48.7131
Polarizability
18.406511
Polar Surface Area
55.12
Rotatable Bonds
2
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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