Molecule

ID:14484

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅N₃O₇
Molecular Mass
385.3276
Exact Mass
385.09099984
Charge
0
InChI
InChI=1S/C16H13N3O3.C2H2O4/c20-15(18-12-7-5-11(6-8-12)16(21)22)9-19-10-17-13-3-1-2-4-14(13)19;3-1(4)2(5)6/h1-8,10H,9H2,(H,18,20)(H,21,22);(H,3,4)(H,5,6)
InChIKey
HFXIHRQCKBTUOA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.O=C(Cn1cnc2c1cccc2)Nc1ccc(cc1)C(=O)O
Isomeric Smiles
c12n(CC(=O)Nc3ccc(cc3)C(=O)O)cnc1cccc2.C(=O)(O)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1402726
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8084917
LogD (pH = 7.4)
-0.69502145
Log P
0.978384
Molar Refractivity
81.4833
Polarizability
31.437569
Polar Surface Area
84.22
Rotatable Bonds
5
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