Molecule

ID:37940

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O
Molecular Mass
152.19368
Exact Mass
152.09496301
Charge
0
InChI
InChI=1S/C8H12N2O/c1-6-5-8(10-11-6)7-3-2-4-9-7/h5,7,9H,2-4H2,1H3
InChIKey
QHCHHBRSMFGRQX-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(c1)C1CCCN1
Isomeric Smiles
n1c(cc(o1)C)C1NCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.2084446
LogD (pH = 7.4)
-0.6887662
Log P
0.794927
Molar Refractivity
42.6618
Polarizability
16.239431
Polar Surface Area
38.06
Rotatable Bonds
1
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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