Molecule

ID:31419

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c1-3-6-5(2)12-8-7(10(15)16)4-11-13(8)9(6)14/h4,14H,3H2,1-2H3,(H,15,16)
InChIKey
IRUIJFQWKBRSJB-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)nc2n(c1O)ncc2C(=O)O
Isomeric Smiles
c12n(c(c(c(n2)C)CC)O)ncc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.4675608
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.83842915
LogD (pH = 7.4)
-2.2017958
Log P
1.1856414
Molar Refractivity
66.4977
Polarizability
20.811165
Polar Surface Area
87.72
Rotatable Bonds
2
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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