Molecule

ID:71945

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₅O₃
Molecular Mass
331.36964
Exact Mass
331.16443956
Charge
0
InChI
InChI=1S/C16H21N5O3/c1-16(2,3)24-15(23)17-10-9-12-18-14(21-20-12)19-13(22)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,17,23)(H2,18,19,20,21,22)
InChIKey
DVIBQAUMRXIHGP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Nc1nc([nH]n1)CCNC(=O)OC(C)(C)C
Isomeric Smiles
[nH]1c(nc(n1)NC(=O)c1ccccc1)CCNC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.058254
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.2884753
LogD (pH = 7.4)
2.2072294
Log P
2.2896261
Molar Refractivity
91.7718
Polarizability
33.7078
Polar Surface Area
109.0
Rotatable Bonds
7
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