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Chemical ID: 6513524
Chemical ID:
6513524
Name [?]:
ethyl 3-amino-5-oxo-2-oxa-6-azabicyclo[5.4.0]undeca-3,8,10,12-tetraene-4-carboxylate
SMILES [?]:
CCOC(=O)C1=C(Oc2ccccc2NC1=O)N
InChi [?]:
InChI=1/C12H12N2O4/c1-2-17-12(16)9-10(13)18-8-6-4-3-5-7(8)14-11(9)15/h3-6H,2,13H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,12,11,13,10,14,9,6,7,16,4,18,15,17,5,3,8/rA:18nCCOCOCCOCCCCCCNCON/rB:s1;s2;s3;d4;s4;d6;s7;s8;s9;d10;s11;d12;d9s13;s14;s6s15;d16;s7;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.31768 |
Area: | 408.602 |
Solvation: | -2.89736 |
Coulombic: | -64.5454 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 248.235 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 1.48 |
LogP (Chemaxon): | 0.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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