Molecule

ID:120201

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O
Molecular Mass
189.21384
Exact Mass
189.09021199
Charge
0
InChI
InChI=1S/C10H11N3O/c11-5-6-13-7-12-9-4-2-1-3-8(9)10(13)14/h1-4,7H,5-6,11H2
InChIKey
SCDNBWPDMOXOEZ-UHFFFAOYSA-N
Canonic Smiles
NCCn1cnc2c(c1=O)cccc2
Isomeric Smiles
c1(=O)n(cnc2c1cccc2)CCN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.7542922
LogD (pH = 7.4)
-1.4357747
Log P
0.15143405
Molar Refractivity
55.7459
Polarizability
20.189413
Polar Surface Area
58.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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