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Chemical ID: 6560128
Chemical ID:
6560128
Name [?]:
None
SMILES [?]:
c1c2c(cc3c1OCCO3)NC(=O)C2(C(F)(F)F)O
InChi [?]:
InChI=1/C11H8F3NO4/c12-11(13,14)10(17)5-3-7-8(19-2-1-18-7)4-6(5)15-9(10)16/h3-4,17H,1-2H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:8,9,1,4,2,3,6,5,12,14,15,16,17,18,11,13,19,7,10/E:(12,13,14)/rA:19cCCCCCCOCCONCOCCFFFO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s5s9;s3;s11;d12;s2s12;s14;s15;s15;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8F3NO4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.61548 |
Area: | 382.975 |
Solvation: | -3.95889 |
Coulombic: | -72.4397 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 275.181 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.36 |
LogP (Chemaxon): | 0.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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