Molecule

ID:90302

General Information
Structure
Molecular Formula
C₇H₁₀N₂O
Molecular Mass
138.1671
Exact Mass
138.07931295
Charge
0
InChI
InChI=1S/C7H10N2O/c8-4-6-2-1-3-7(5-10)9-6/h1-3,10H,4-5,8H2
InChIKey
YDFGMPWIEVDROI-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(n1)CO
Isomeric Smiles
n1c(cccc1CO)CN
Calculated Properties
JChem
Acid pKa
14.203204
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.444425
LogD (pH = 7.4)
-1.8610811
Log P
-0.7230642
Molar Refractivity
38.146
Polarizability
15.247761
Polar Surface Area
59.14
Rotatable Bonds
2
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
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References
Bioactivity
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