Molecule

ID:71476

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇N₃O
Molecular Mass
171.24008
Exact Mass
171.13716218
Charge
0
InChI
InChI=1S/C8H17N3O/c1-11-4-2-7(3-5-11)6-8(9)10-12/h7,12H,2-6H2,1H3,(H2,9,10)
InChIKey
OZOVEEGYIBBXPG-UHFFFAOYSA-N
Canonic Smiles
O/N=C(\CC1CCN(CC1)C)/N
Isomeric Smiles
C1N(CCC(C1)C/C(=N\O)/N)C
Calculated Properties
JChem
Acid pKa
12.280591
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-4.1302257
LogD (pH = 7.4)
-2.0717118
Log P
-0.28841457
Molar Refractivity
48.7111
Polarizability
18.821404
Polar Surface Area
61.85
Rotatable Bonds
2
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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