Molecule

ID:92543

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c14-8-12-9-1-2-11-10(7-9)13-3-5-15-6-4-13/h1-2,7H,3-6H2
InChIKey
LRVCWTODNVVIOK-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccnc(c1)N1CCOCC1
Isomeric Smiles
O1CCN(c2nccc(c2)N=C=O)CC1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.0333405
LogD (pH = 7.4)
1.1474457
Log P
1.14913
Molar Refractivity
56.7897
Polarizability
20.254066
Polar Surface Area
54.79
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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