Molecule

ID:129213

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₅O₃
Molecular Mass
277.2792
Exact Mass
277.11748937
Charge
0
InChI
InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)
InChIKey
WYROLENTHWJFLR-UHFFFAOYSA-N
Canonic Smiles
OC1C=CC(C1O)NCc1c[nH]c2c1c(=O)nc([nH]2)N
Isomeric Smiles
C1=CC(C(C1NCc1c[nH]c2c1c(=O)nc([nH]2)N)O)O
Calculated Properties
JChem
Acid pKa
9.123897
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-2.8636887
LogD (pH = 7.4)
-1.3523805
Log P
-1.2098026
Molar Refractivity
72.9602
Polarizability
26.96853
Polar Surface Area
135.76
Rotatable Bonds
3
Lipinski's Rule of Five
false
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