Molecule
ID:117129
General Information
Molecular Formula
C₁₄H₁₆N₄O₂
Molecular Mass
272.30244
Exact Mass
272.12732577
Charge
0
InChI
InChI=1S/C14H16N4O2/c1-4-5-10-15-8(2)12-14(19)16-9-6-7-11(20-3)17-13(9)18(10)12/h6-7H,4-5H2,1-3H3,(H,16,19)
InChIKey
AFXKDHNOPDSITL-UHFFFAOYSA-N
Canonic Smiles
CCCc1nc(c2n1c1nc(OC)ccc1[nH]c2=O)C
Isomeric Smiles
n12c(c(=O)[nH]c3c1nc(cc3)OC)c(nc2CCC)C
Calculated Properties
JChem
Acid pKa
10.964613
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3446852
LogD (pH = 7.4)
1.3447818
Log P
1.3449
Molar Refractivity
86.5528
Polarizability
27.90444
Polar Surface Area
69.04
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...