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Chemical ID: 6549389
Chemical ID:
6549389
Name [?]:
ethyl 5-amino-4-(2,2,2-trifluoro-1-hydroxy-1-methoxycarbonyl-ethyl)-furan-2-carboxylate
SMILES [?]:
CCOC(=O)c1cc(c(o1)N)C(C(=O)OC)(C(F)(F)F)O
InChi [?]:
InChI=1/C11H12F3NO6/c1-3-20-8(16)6-4-5(7(15)21-6)10(18,9(17)19-2)11(12,13)14/h4,18H,3,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,7,8,6,9,4,13,12,17,18,19,20,11,5,14,21,15,3,10/E:(12,13,14)/rA:21cCCOCOCCCCONCCOOCCFFFO/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;s8;s12;d13;s13;s15;s12;s17;s17;s17;s12;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12F3NO6 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.17443 |
Area: | 456.714 |
Solvation: | -4.24342 |
Coulombic: | -98.3338 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 311.211 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 1.38 |
LogP (Chemaxon): | 0.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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