Molecule

ID:132804

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₄N₆O₆
Molecular Mass
348.35556
Exact Mass
348.17573252
Charge
0
InChI
InChI=1S/C10H20N6O4.C2H4O2/c11-4-7(17)16-6(2-1-3-14-10(12)13)9(20)15-5-8(18)19;1-2(3)4/h6H,1-5,11H2,(H,15,20)(H,16,17)(H,18,19)(H4,12,13,14);1H3,(H,3,4)/t6-;/m0./s1
InChIKey
JBEBGKUWGHTBHG-RGMNGODLSA-N
Canonic Smiles
CC(=O)O.NCC(=O)N[C@H](C(=O)NCC(=O)O)CCCNC(=N)N
Isomeric Smiles
CC(=O)O.C(C[C@@H](C(=O)NCC(=O)O)NC(=O)CN)CNC(=N)N
Calculated Properties
JChem
Acid pKa
3.523815
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-7.5828013
LogD (pH = 7.4)
-5.894221
Log P
-5.352334
Molar Refractivity
79.5301
Polarizability
26.815615
Polar Surface Area
183.42
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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