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Chemical ID: 4143972
Chemical ID:
4143972
Name [?]:
None
SMILES [?]:
CC1COc2c3n1cc(c(=O)c3cc(c2F)F)C(=O)O
InChi [?]:
InChI=1/C13H9F2NO4/c1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19/h2-3,5H,4H2,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,13,8,3,2,12,9,14,15,6,10,5,18,17,16,7,11,19,20,4/E:(18,19)/rA:20cCCCOCCNCCCOCCCCFFCOO/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;s9;d10;d6s10;s12;d13;d5s14;s15;s14;s9;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9F2NO4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.26123 |
Area: | 403.467 |
Solvation: | -5.82543 |
Coulombic: | -54.219 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 281.212 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.11 |
LogP (Chemaxon): | 2.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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