Molecule

ID:106501

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁N₇O₅
Molecular Mass
343.33904
Exact Mass
343.16041681
Charge
0
InChI
InChI=1S/C12H21N7O5/c1-12(2,3)24-11(21)17-8(9(20)7-16-14)5-4-6-15-10(13)18-19(22)23/h7-8H,4-6H2,1-3H3,(H,17,21)(H3,13,15,18)/t8-/m0/s1
InChIKey
JDMSWNJLDISOJK-QMMMGPOBSA-N
Canonic Smiles
[N-]=[N+]=CC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCNC(=N)N[N+](=O)[O-]
Isomeric Smiles
CC(C)(C)OC(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)C=[N+]=[N-]
Calculated Properties
JChem
Acid pKa
8.934779
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-0.11725508
LogD (pH = 7.4)
-0.63430035
Log P
-0.6706307
Molar Refractivity
92.8898
Polarizability
31.204008
Polar Surface Area
166.2
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
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Molecule Details
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References
Bioactivity
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