Molecule

ID:13591

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O
Molecular Mass
152.19368
Exact Mass
152.09496301
Charge
0
InChI
InChI=1S/C8H12N2O/c11-6-5-10-7-8-1-3-9-4-2-8/h1-4,10-11H,5-7H2
InChIKey
KPFBTUXUBQAHJR-UHFFFAOYSA-N
Canonic Smiles
OCCNCc1ccncc1
Isomeric Smiles
n1ccc(cc1)CNCCO
Calculated Properties
JChem
Acid pKa
15.601627
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.3627405
LogD (pH = 7.4)
-1.8214515
Log P
-0.37617978
Molar Refractivity
43.4414
Polarizability
17.093678
Polar Surface Area
45.15
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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