Molecule

ID:50549

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-5-2-6(4-10)7(8)9-3-5/h2-4H,1H3,(H2,8,9)
InChIKey
KHLBBDOMXLJWGR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(C)cnc1N
Isomeric Smiles
c1(cnc(c(c1)C=O)N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.73147297
LogD (pH = 7.4)
1.37505
Log P
1.3970287
Molar Refractivity
40.5402
Polarizability
14.234873
Polar Surface Area
55.98
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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