Molecule

ID:66824

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₂
Molecular Mass
181.19184
Exact Mass
181.08512661
Charge
0
InChI
InChI=1S/C8H11N3O2/c12-7-1-2-9-8(10-7)11-3-5-13-6-4-11/h1-2H,3-6H2,(H,9,10,12)
InChIKey
KWNBVCKOPJXOIC-UHFFFAOYSA-N
Canonic Smiles
Oc1ccnc(n1)N1CCOCC1
Isomeric Smiles
c1(nc(ccn1)O)N1CCOCC1
Calculated Properties
JChem
Acid pKa
12.231677
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.9088669
LogD (pH = 7.4)
0.9089496
Log P
0.90895706
Molar Refractivity
48.4658
Polarizability
17.674015
Polar Surface Area
58.48
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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