Molecule

ID:68249

General Information
Structure
Molecular Formula
C₇H₁₁N₃O₂
Molecular Mass
169.18114
Exact Mass
169.08512661
Charge
0
InChI
InChI=1S/C7H11N3O2/c1-11-2-3-12-7-5-9-6(8)4-10-7/h4-5H,2-3H2,1H3,(H2,8,9)
InChIKey
HSTCWHJDAUIMAJ-UHFFFAOYSA-N
Canonic Smiles
COCCOc1cnc(cn1)N
Isomeric Smiles
c1(cnc(cn1)OCCOC)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.30680794
LogD (pH = 7.4)
-0.30675736
Log P
-0.3067567
Molar Refractivity
44.5783
Polarizability
16.626846
Polar Surface Area
70.26
Rotatable Bonds
4
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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