Molecule

ID:38735

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-/m0/s1
InChIKey
RXMHIKWOZKQXCJ-SFHVURJKSA-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
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Molecular Spectra
Molecule Details
References
Bioactivity
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