Molecule

ID:135486

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃N₇O₈
Molecular Mass
477.42802
Exact Mass
477.16081073
Charge
0
InChI
InChI=1S/C19H19N7O6.2H2O/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;;/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);2*1H2/t12-;;/m0../s1
InChIKey
ODYNNYOEHBJUQP-LTCKWSDVSA-N
Canonic Smiles
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N.O.O
Isomeric Smiles
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc1cnc2c(n1)c(=O)nc([nH]2)N.O.O
Calculated Properties
JChem
Acid pKa
3.3738735
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-3.942576
LogD (pH = 7.4)
-7.12074
Log P
-0.68225247
Molar Refractivity
111.0112
Polarizability
40.461403
Polar Surface Area
208.99
Rotatable Bonds
9
Lipinski's Rule of Five
false
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