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Chemical ID: 3944404
Chemical ID:
3944404
Name [?]:
ethyl 5-allyl-3,3-dimethyl-4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-triene-8-carboxylate
SMILES [?]:
CCOC(=O)c1ccc2c(c1)N(C(=O)C(O2)(C)C)CC=C
InChi [?]:
InChI=1/C16H19NO4/c1-5-9-17-12-10-11(14(18)20-6-2)7-8-13(12)21-16(3,4)15(17)19/h5,7-8,10H,1,6,9H2,2-4H3
InChi Info:
AuxInfo=1/0/N:21,1,17,18,20,2,7,8,19,11,6,10,9,4,13,15,12,5,14,3,16/E:(3,4)/rA:21nCCOCOCCCCCCNCOCOCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s9s15;s15;s15;s12;s19;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19NO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.37282 |
Area: | 489.591 |
Solvation: | -2.86696 |
Coulombic: | -47.1555 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 289.326 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.4 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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