Molecule

ID:132201

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₅N₇O₈
Molecular Mass
419.3904
Exact Mass
419.1764608
Charge
0
InChI
InChI=1S/C10H17N7O4.2C2H4O2/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6;2*1-2(3)4/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16);2*1H3,(H,3,4)/t4-,5-,10-;;/m0../s1
InChIKey
ATZFJZKIYFVCKU-UIPPETONSA-N
Canonic Smiles
NC(=O)OC[C@@H]1N=C(N)N2[C@@]3([C@H]1N=C(N3)N)C(O)(O)CC2.CC(=O)O.CC(=O)O
Isomeric Smiles
CC(=O)O.CC(=O)O.C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)COC(=O)N)N
Calculated Properties
JChem
Acid pKa
10.760259
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-6.9040685
LogD (pH = 7.4)
-4.8416314
Log P
-2.5058892
Molar Refractivity
67.8368
Polarizability
26.428762
Polar Surface Area
184.81
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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