Molecule

ID:17389

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O
Molecular Mass
177.20314
Exact Mass
177.09021199
Charge
0
InChI
InChI=1S/C9H11N3O/c1-7-2-3-8(13-7)6-12-9(10)4-5-11-12/h2-5H,6,10H2,1H3
InChIKey
RZODKTCDAKNWFY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(o1)Cn1nccc1N
Isomeric Smiles
n1(Cc2oc(cc2)C)c(ccn1)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6425003
LogD (pH = 7.4)
0.64571095
Log P
0.645752
Molar Refractivity
61.0683
Polarizability
18.27037
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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