Molecule

ID:52252

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)
InChIKey
PXBFMLJZNCDSMP-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccccc1N
Isomeric Smiles
C(=O)(c1c(cccc1)N)N
Calculated Properties
JChem
Acid pKa
14.959619
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.64406
LogD (pH = 7.4)
0.64494884
Log P
0.64496017
Molar Refractivity
39.8368
Polarizability
14.304103
Polar Surface Area
69.11
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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