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Chemical ID: 4148601
Chemical ID:
4148601
Name [?]:
7-hydroxy-3-(3-methylphenoxy)-2-(trifluoromethyl)chromen-4-one
SMILES [?]:
Cc1cccc(c1)Oc2c(=O)c3ccc(cc3oc2C(F)(F)F)O
InChi [?]:
InChI=1/C17H11F3O4/c1-9-3-2-4-11(7-9)23-15-14(22)12-6-5-10(21)8-13(12)24-16(15)17(18,19)20/h2-8,21H,1H3
InChi Info:
AuxInfo=1/0/N:1,4,3,5,14,13,7,16,2,15,6,12,17,10,9,19,20,21,22,23,24,11,8,18/E:(18,19,20)/rA:24nCCCCCCCOCCOCCCCCCOCCFFFO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s19;s20;s20;s20;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11F3O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.66448 |
Area: | 473.098 |
Solvation: | -4.16296 |
Coulombic: | -59.7344 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 336.262 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.45 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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