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Chemical ID: 5298043
Chemical ID:
5298043
Name [?]:
2-acetamidobutanedioate
SMILES [?]:
CC(=O)NC(CC(=O)[O-])C(=O)[O-]
InChi [?]:
InChI=1/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2
InChi Info:
AuxInfo=1/1/N:1,6,2,5,7,10,4,3,8,9,11,12/E:(9,10)(11,12)/rA:12cCCONCCCOO-COO-/rB:s1;d2;s2;s4;s5;s6;d7;s7;s5;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H7NO5-2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -107.365 |
Area: | 332.917 |
Solvation: | -115.688 |
Coulombic: | 13.1695 |
Bond Count [?]
All: | 11 |
Single: | 8 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 173.124 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | -2.23 |
LogP (Chemaxon): | -1.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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