Molecule

ID:1286

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)
InChIKey
SYAKTDIEAPMBAL-UHFFFAOYSA-N
Canonic Smiles
NC1=NCC(O1)c1ccccc1
Isomeric Smiles
O1C(CN=C1N)c1ccccc1
Calculated Properties
JChem
Acid pKa
19.475702
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.39614096
LogD (pH = 7.4)
1.1140741
Log P
1.4621556
Molar Refractivity
45.7481
Polarizability
17.671291
Polar Surface Area
47.61
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.16
LOG S
-2.31
Solubility (Water)
7.92e-01 g/l
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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