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Chemical ID: 6704853
Chemical ID:
6704853
Name [?]:
2-(3-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)acetate
SMILES [?]:
c1ccc2c(c1)N(CC(=O)O2)CC(=O)[O-]
InChi [?]:
InChI=1/C10H9NO4/c12-9(13)5-11-6-10(14)15-8-4-2-1-3-7(8)11/h1-4H,5-6H2,(H,12,13)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,12,8,5,4,13,9,7,14,15,10,11/E:(12,13)/rA:15cCCCCCCNCCOOCCOO-/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s4s9;s7;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8NO4- |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -33.7347 |
Area: | 356.778 |
Solvation: | -42.6542 |
Coulombic: | -27.4536 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 206.175 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.38 |
LogP (Chemaxon): | 1.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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