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Chemical ID: 3966672
Chemical ID:
3966672
Name [?]:
None
SMILES [?]:
CC1CCc2cc(cc3c2n1cc(c3=O)C(=O)O)F
InChi [?]:
InChI=1/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,4,6,8,12,2,5,7,9,13,10,14,16,19,11,15,17,18/E:(18,19)/rA:19cCCCCCCCCCCNCCCOCOOF/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;d12;s9s13;d14;s13;d16;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12FNO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.31181 |
Area: | 399.039 |
Solvation: | -3.66417 |
Coulombic: | -43.7137 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 261.248 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.45 |
LogP (Chemaxon): | 2.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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