Molecule

ID:50582

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O
Molecular Mass
152.19368
Exact Mass
152.09496301
Charge
0
InChI
InChI=1S/C8H12N2O/c9-8-7(4-2-6-11)3-1-5-10-8/h1,3,5,11H,2,4,6H2,(H2,9,10)
InChIKey
RCBLWTYTSGRYGX-UHFFFAOYSA-N
Canonic Smiles
Nc1ncccc1CCCO
Isomeric Smiles
c1cnc(c(c1)CCCO)N
Calculated Properties
JChem
Acid pKa
15.963224
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.81682026
LogD (pH = 7.4)
0.26885587
Log P
0.48698506
Molar Refractivity
45.0869
Polarizability
16.635235
Polar Surface Area
59.14
Rotatable Bonds
3
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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