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Chemical ID: 7204526
Chemical ID:
7204526
Name [?]:
4-[N'-(2-cyanoacetyl)hydrazino]-4-oxo-butanoate
SMILES [?]:
C(CC(=O)[O-])C(=O)NNC(=O)CC#N
InChi [?]:
InChI=1/C7H9N3O4/c8-4-3-6(12)10-9-5(11)1-2-7(13)14/h1-3H2,(H,9,11)(H,10,12)(H,13,14)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,12,13,6,10,3,14,8,9,7,11,4,5/E:(13,14)/rA:14nCCCOO-CONNCOCCN/rB:s1;s2;d3;s3;s1;d6;s6;s8;s9;d10;s10;s12;t13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H8N3O4- |
All Atoms: | 22 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -35.4877 |
Area: | 399.869 |
Solvation: | -45.4844 |
Coulombic: | -33.3989 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 198.156 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | -1.63 |
LogP (Chemaxon): | -1.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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