Molecule

ID:117507

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂
Molecular Mass
233.2664
Exact Mass
233.11642674
Charge
0
InChI
InChI=1S/C12H15N3O2/c1-14(2)5-6-15-8-13-10-7-9(12(16)17)3-4-11(10)15/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKey
MGSXADSSUVVOMH-UHFFFAOYSA-N
Canonic Smiles
CN(CCn1cnc2c1ccc(c2)C(=O)O)C
Isomeric Smiles
n1c2c(n(c1)CCN(C)C)ccc(C(=O)O)c2
Calculated Properties
JChem
Acid pKa
2.3089907
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8288617
LogD (pH = 7.4)
-1.5735387
Log P
-1.5769577
Molar Refractivity
65.1405
Polarizability
25.781775
Polar Surface Area
58.36
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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