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Chemical ID: 5289394
Chemical ID:
5289394
Name [?]:
[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate
SMILES [?]:
CC(=O)Oc1ccc2c(c1)oc(c(c2=O)c3ccc(cc3)Cl)C(F)(F)F
InChi [?]:
InChI=1/C18H10ClF3O4/c1-9(23)25-12-6-7-13-14(8-12)26-17(18(20,21)22)15(16(13)24)10-2-4-11(19)5-3-10/h2-8H,1H3
InChi Info:
AuxInfo=1/0/N:1,17,21,18,20,6,7,10,2,16,19,5,8,9,13,14,12,23,22,24,25,26,3,15,4,11/E:(2,3)(4,5)(20,21,22)/rA:26nCCOOCCCCCCOCCCOCCCCCCClCFFF/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s8s13;d14;s13;s16;d17;s18;d19;d16s20;s19;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H10ClF3O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.65935 |
Area: | 534.998 |
Solvation: | -3.7156 |
Coulombic: | -53.5913 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 382.717 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.88 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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