Molecule

ID:55501

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄O
Molecular Mass
150.13804
Exact Mass
150.05416083
Charge
0
InChI
InChI=1S/C6H6N4O/c7-4-3-8-5-1-2-9-10(5)6(4)11/h1-3,9H,7H2
InChIKey
JAHVYNKPYOEURI-UHFFFAOYSA-N
Canonic Smiles
Nc1cnc2n(c1=O)[nH]cc2
Isomeric Smiles
[nH]1ccc2n1c(=O)c(cn2)N
Calculated Properties
JChem
Acid pKa
7.2862144
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1762565
LogD (pH = 7.4)
-1.4988548
Log P
-1.1696304
Molar Refractivity
50.1503
Polarizability
14.114262
Polar Surface Area
70.72
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation