Molecule

ID:38734

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃N₅O₆
Molecular Mass
441.43722
Exact Mass
441.16483348
Charge
0
InChI
InChI=1S/C21H23N5O6/c22-20(25-26(30)31)23-11-5-10-18(19(27)28)24-21(29)32-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,24,29)(H,27,28)(H3,22,23,25)/t18-/m1/s1
InChIKey
RXMHIKWOZKQXCJ-GOSISDBHSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)CCCNC(=N)N[N+](=O)[O-])OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
N(C(=N)NCCC[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.5651166
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
0.8482721
LogD (pH = 7.4)
-0.36346248
Log P
0.9227528
Molar Refractivity
124.9892
Polarizability
44.40062
Polar Surface Area
169.36
Rotatable Bonds
10
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