Molecule

ID:44290

General Information
Structure
Molecular Formula
C₁₈H₁₇N₃O₄
Molecular Mass
339.34528
Exact Mass
339.12190604
Charge
0
InChI
InChI=1S/C18H17N3O4/c19-16(20-24)12-6-8-13(9-7-12)25-11-3-10-21-17(22)14-4-1-2-5-15(14)18(21)23/h1-2,4-9,24H,3,10-11H2,(H2,19,20)
InChIKey
VMXMGNWHYDQFNK-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccc(cc1)OCCCN1C(=O)c2c(C1=O)cccc2)\N
Isomeric Smiles
N1(C(=O)c2c(C1=O)cccc2)CCCOc1ccc(/C(=N/O)/N)cc1
Calculated Properties
JChem
Acid pKa
9.877833
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.3034996
LogD (pH = 7.4)
1.5324593
Log P
1.5383952
Molar Refractivity
92.6513
Polarizability
34.342537
Polar Surface Area
105.22
Rotatable Bonds
6
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