Molecule

ID:41476

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄O
Molecular Mass
180.20708
Exact Mass
180.10111102
Charge
0
InChI
InChI=1S/C8H12N4O/c9-8(10)12-7(13)5-3-1-2-4-6(5)11-12/h11H,1-4H2,(H3,9,10)
InChIKey
JSUZAXZCHGYTBO-UHFFFAOYSA-N
Canonic Smiles
NC(=N)n1[nH]c2c(c1=O)CCCC2
Isomeric Smiles
n1(c(=O)c2c([nH]1)CCCC2)C(=N)N
Calculated Properties
JChem
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.330991
LogD (pH = 7.4)
-0.0924665
Log P
0.019049844
Molar Refractivity
69.9773
Polarizability
18.016268
Polar Surface Area
82.21
Rotatable Bonds
0
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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