Molecule

ID:61196

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₅O
Molecular Mass
229.23794
Exact Mass
229.09636
Charge
0
InChI
InChI=1S/C11H11N5O/c12-3-6-15-5-2-9-8(11(15)17)7-13-10-1-4-14-16(9)10/h1-2,4-5,7H,3,6,12H2
InChIKey
HMFTYBNQXHKNQT-UHFFFAOYSA-N
Canonic Smiles
NCCn1ccc2c(c1=O)cnc1n2ncc1
Isomeric Smiles
n1ccc2n1c1c(cn2)c(=O)n(cc1)CCN
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.553366
LogD (pH = 7.4)
-2.2380748
Log P
-0.6493501
Molar Refractivity
73.8754
Polarizability
23.242758
Polar Surface Area
76.52
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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