Molecule

ID:92100

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O
Molecular Mass
201.22454
Exact Mass
201.09021199
Charge
0
InChI
InChI=1S/C11H11N3O/c1-7-8(2)13-10(14-11(7)15)9-5-3-4-6-12-9/h3-6H,1-2H3,(H,13,14,15)
InChIKey
RVSHHTOLEDONMB-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(nc(c1C)O)c1ccccn1
Isomeric Smiles
n1c(nc(c(c1C)C)O)c1ccccn1
Calculated Properties
JChem
Acid pKa
12.876396
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5988154
LogD (pH = 7.4)
2.5988655
Log P
2.5988677
Molar Refractivity
67.5316
Polarizability
22.059246
Polar Surface Area
58.9
Rotatable Bonds
1
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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