Molecule

ID:53185

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O
Molecular Mass
177.20314
Exact Mass
177.09021199
Charge
0
InChI
InChI=1S/C9H11N3O/c10-8-1-2-9-7(5-8)6-11-12(9)3-4-13/h1-2,5-6,13H,3-4,10H2
InChIKey
DKIVBAYGSPWLJA-UHFFFAOYSA-N
Canonic Smiles
OCCn1ncc2c1ccc(c2)N
Isomeric Smiles
c1(ccc2c(c1)cnn2CCO)N
Calculated Properties
JChem
Acid pKa
15.393555
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.102231465
LogD (pH = 7.4)
-0.09908449
Log P
-0.09904421
Molar Refractivity
62.2818
Polarizability
19.996422
Polar Surface Area
64.07
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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