Molecule

ID:48465

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c14-9-6-13(4-3-12-9)8-5-7(10(15)16)1-2-11-8/h1-2,5H,3-4,6H2,(H,12,14)(H,15,16)
InChIKey
LFMRYSRRMJHYML-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)c1nccc(c1)C(=O)O
Isomeric Smiles
N1(c2cc(C(=O)O)ccn2)CC(=O)NCC1
Calculated Properties
JChem
Acid pKa
0.8953605
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8544115
LogD (pH = 7.4)
-2.3069994
Log P
-1.8439894
Molar Refractivity
56.7339
Polarizability
20.84747
Polar Surface Area
82.53
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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