Molecule

ID:91178

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c1-8-13-11(14-15-8)10-5-3-9(4-6-10)7-12-2/h3-6,12H,7H2,1-2H3
InChIKey
RRWDXYWBTQVTDH-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc(cc1)c1noc(n1)C
Isomeric Smiles
n1c(c2ccc(cc2)CNC)nc(o1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.383776
LogD (pH = 7.4)
-0.13838923
Log P
1.8810043
Molar Refractivity
69.7739
Polarizability
22.680002
Polar Surface Area
50.95
Rotatable Bonds
3
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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