Molecule

ID:103276

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₃
Molecular Mass
183.16466
Exact Mass
183.06439116
Charge
0
InChI
InChI=1S/C7H9N3O3/c11-4-10-6(7(12)13)1-5-2-8-3-9-5/h2-4,6H,1H2,(H,8,9)(H,10,11)(H,12,13)/t6-/m0/s1
InChIKey
WFQVSLVQIFFQQN-LURJTMIESA-N
Canonic Smiles
OC(=O)[C@@H](NC=O)Cc1c[nH]cn1
Isomeric Smiles
OC(=O)[C@H](Cc1c[nH]cn1)NC=O
Calculated Properties
JChem
Acid pKa
3.4041522
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.554725
LogD (pH = 7.4)
-3.4095538
Log P
-2.5250924
Molar Refractivity
42.4466
Polarizability
16.388414
Polar Surface Area
95.08
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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