Molecule

ID:107621

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₉N₃O₄
Molecular Mass
377.39326
Exact Mass
377.1375561
Charge
0
InChI
InChI=1S/C13H13N3.C8H6O4/c14-13(15)16(11-7-3-1-4-8-11)12-9-5-2-6-10-12;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-10H,(H3,14,15);1-4H,(H,9,10)(H,11,12)
InChIKey
PRXNPIICCNGNEL-UHFFFAOYSA-N
Canonic Smiles
NC(=N)N(c1ccccc1)c1ccccc1.OC(=O)c1ccccc1C(=O)O
Isomeric Smiles
OC(=O)c1ccccc1C(=O)O.NC(=N)N(c1ccccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.216947
LogD (pH = 7.4)
0.5185179
Log P
2.6267967
Molar Refractivity
75.3809
Polarizability
24.77854
Polar Surface Area
53.11
Rotatable Bonds
4
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