Molecule

ID:53754

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₄O₃
Molecular Mass
218.16894
Exact Mass
218.04399007
Charge
0
InChI
InChI=1S/C9H6N4O3/c14-6-4-5(9(15)16)12-8(13-6)7-10-2-1-3-11-7/h1-4H,(H,15,16)(H,12,13,14)
InChIKey
BKGWIMFCVCSBIP-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(nc(c1)C(=O)O)c1ncccn1
Isomeric Smiles
c1(nc(cc(n1)C(=O)O)O)c1ncccn1
Calculated Properties
JChem
Acid pKa
3.37601
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.63662416
LogD (pH = 7.4)
-1.9778568
Log P
1.4770576
Molar Refractivity
74.2512
Polarizability
19.471798
Polar Surface Area
109.09
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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