Molecule

ID:1745

General Information
Structure
Molecular Formula
C₇H₉N₅O
Molecular Mass
179.17926
Exact Mass
179.08070993
Charge
0
InChI
InChI=1S/C7H9N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H,1-2H3,(H2-,8,9,10,13)
InChIKey
NAIGKGQHPIGYBB-UHFFFAOYSA-N
Canonic Smiles
[O-]c1nc(N)nc2c1[n+](C)cn2C
Isomeric Smiles
Cn1c[n+](C)c2c1nc(N)nc2[O-]
Calculated Properties
JChem
Acid pKa
10.519228
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.8369174
LogD (pH = 7.4)
-3.8372178
Log P
-3.8368936
Molar Refractivity
59.1659
Polarizability
17.501854
Polar Surface Area
83.67
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.63
LOG S
-1.95
Solubility (Water)
2.44e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation