Molecule

ID:60302

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₅O
Molecular Mass
167.16856
Exact Mass
167.08070993
Charge
0
InChI
InChI=1S/C6H9N5O/c7-6-9-4(10-11-6)5(12)8-3-1-2-3/h3H,1-2H2,(H,8,12)(H3,7,9,10,11)
InChIKey
JQLPBNDUSPMBCQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1n[nH]c(n1)N)NC1CC1
Isomeric Smiles
c1(nc([nH]n1)N)C(=O)NC1CC1
Calculated Properties
JChem
Acid pKa
6.867018
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.3256927
LogD (pH = 7.4)
-0.9127253
Log P
-0.30789685
Molar Refractivity
43.9404
Polarizability
15.164785
Polar Surface Area
96.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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