Molecule

ID:5258

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3
InChIKey
MDGMPFRIYUFRRX-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc(o1)c1cccnc1
Isomeric Smiles
c1(cccnc1)c1ccc(o1)CNC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.9471955
LogD (pH = 7.4)
-0.29325834
Log P
0.94139534
Molar Refractivity
54.5537
Polarizability
22.491049
Polar Surface Area
38.06
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.2
LOG S
-2.76
Solubility (Water)
3.31e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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