Molecule

ID:119975

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄O₄
Molecular Mass
238.2001
Exact Mass
238.07020482
Charge
0
InChI
InChI=1S/C9H10N4O4/c1-13-7-6(8(16)12-9(13)17)10-4(11-7)2-3-5(14)15/h2-3H2,1H3,(H,10,11)(H,14,15)(H,12,16,17)
InChIKey
YHGZELDCUZIIRE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1[nH]c2c(n1)n(C)c(=O)[nH]c2=O
Isomeric Smiles
c12c(c(=O)[nH]c(=O)n1C)[nH]c(n2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.5436878
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.9987965
LogD (pH = 7.4)
-4.634222
Log P
-1.0450703
Molar Refractivity
55.3718
Polarizability
20.458807
Polar Surface Area
115.39
Rotatable Bonds
3
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