Molecule

ID:124709

General Information
Structure
Molecular Formula
C₁₁H₁₅N₅O
Molecular Mass
233.2697
Exact Mass
233.12766013
Charge
0
InChI
InChI=1S/C11H15N5O/c1-7(2)16-14-11(13-15-16)8-4-5-10(17-3)9(12)6-8/h4-7H,12H2,1-3H3
InChIKey
FXYCKOUGZBRDCX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N)c1nnn(n1)C(C)C
Isomeric Smiles
n1n(nnc1c1cc(c(cc1)OC)N)C(C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.9693406
LogD (pH = 7.4)
1.971655
Log P
1.9716846
Molar Refractivity
88.9672
Polarizability
24.7648
Polar Surface Area
78.85
Rotatable Bonds
3
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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