Molecule

ID:5498

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₅O
Molecular Mass
179.17926
Exact Mass
179.08070993
Charge
0
InChI
InChI=1S/C7H9N5O/c13-6-3-1-2-5(4-6)8-7-9-11-12-10-7/h4H,1-3H2,(H2,8,9,10,11,12)
InChIKey
REZXFQGPXQJVJG-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCC(=C1)Nc1nnn[nH]1
Isomeric Smiles
O=C1C=C(CCC1)Nc1nnn[nH]1
Calculated Properties
JChem
Acid pKa
4.5792966
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.8558158
LogD (pH = 7.4)
-1.5527484
Log P
0.03360512
Molar Refractivity
51.1114
Polarizability
16.773462
Polar Surface Area
83.56
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.22
LOG S
-2.23
Solubility (Water)
1.05e+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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