Molecule

ID:48492

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c14-8-6-13(5-4-11-8)9-7(10(15)16)2-1-3-12-9/h1-3H,4-6H2,(H,11,14)(H,15,16)
InChIKey
UUAWABODFPOFSX-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)c1ncccc1C(=O)O
Isomeric Smiles
c1(c(C(=O)O)cccn1)N1CC(=O)NCC1
Calculated Properties
JChem
Acid pKa
2.4038875
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8255299
LogD (pH = 7.4)
-2.7304065
Log P
-1.7779973
Molar Refractivity
56.7339
Polarizability
20.848358
Polar Surface Area
82.53
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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