Molecule

ID:60055

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₃
Molecular Mass
261.2765
Exact Mass
261.11134136
Charge
0
InChI
InChI=1S/C13H15N3O3/c1-3-8(2)11(13(18)19)16-12(17)9-6-4-5-7-10(9)14-15-16/h4-8,11H,3H2,1-2H3,(H,18,19)/t8-,11+/m1/s1
InChIKey
NTNMVFQETBLBRH-KCJUWKMLSA-N
Canonic Smiles
CC[C@H]([C@H](n1nnc2c(c1=O)cccc2)C(=O)O)C
Isomeric Smiles
n1(nnc2c(c1=O)cccc2)[C@H](C(=O)O)[C@@H](CC)C
Calculated Properties
JChem
Acid pKa
3.2698662
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1800592
LogD (pH = 7.4)
-0.040838912
Log P
3.3914716
Molar Refractivity
72.2529
Polarizability
25.726929
Polar Surface Area
82.33
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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