Molecule

ID:1533

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O
Molecular Mass
152.19368
Exact Mass
152.09496301
Charge
0
InChI
InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
InChIKey
NTOPKICPEQUPPH-UHFFFAOYSA-N
Canonic Smiles
COc1nccnc1C(C)C
Isomeric Smiles
COc1nccnc1C(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3495694
LogD (pH = 7.4)
1.3495795
Log P
1.3495796
Molar Refractivity
42.3138
Polarizability
16.50683
Polar Surface Area
35.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.08
LOG S
-0.39
Solubility (Water)
6.14e+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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