Molecule

ID:31046

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O
Molecular Mass
191.22972
Exact Mass
191.10586205
Charge
0
InChI
InChI=1S/C10H13N3O/c1-7-5-12-13(10(7)11)6-9-4-3-8(2)14-9/h3-5H,6,11H2,1-2H3
InChIKey
JDJLKJPUOXNOLZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(o1)Cn1ncc(c1N)C
Isomeric Smiles
n1(c(c(cn1)C)N)Cc1oc(cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1552658
LogD (pH = 7.4)
1.159124
Log P
1.1591734
Molar Refractivity
66.1095
Polarizability
20.030037
Polar Surface Area
56.98
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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