Molecule

ID:3021

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₅O₃
Molecular Mass
223.18876
Exact Mass
223.07053917
Charge
0
InChI
InChI=1S/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)/t3-/m1/s1
InChIKey
XAZOBOCYEGBXHD-GSVOUGTGSA-N
Canonic Smiles
O=C1OC[C@@H]2N1c1c(NC2)nc([nH]c1=O)N
Isomeric Smiles
Nc1nc2c(N3[C@H](CN2)COC3=O)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
11.081562
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.3804259
LogD (pH = 7.4)
-1.3599057
Log P
-1.3595561
Molar Refractivity
61.1803
Polarizability
19.388239
Polar Surface Area
109.05
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.58
LOG S
-1.72
Solubility (Water)
4.26e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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