Molecule

ID:37545

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c13-9-4-2-1-3-8(9)5-12-7-10-6-11-12/h6-8H,1-5H2
InChIKey
LNWVNYQDFIMJKP-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCCC1Cn1cncn1
Isomeric Smiles
c1ncnn1CC1C(=O)CCCC1
Calculated Properties
JChem
Acid pKa
19.490639
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.9833308
LogD (pH = 7.4)
0.9835696
Log P
0.98357266
Molar Refractivity
60.4708
Polarizability
18.508757
Polar Surface Area
47.78
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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