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Chemical ID: 4115515
Chemical ID:
4115515
Name [?]:
2-acetamido-4-fluoro-benzoic acid
SMILES [?]:
CC(=O)Nc1cc(ccc1C(=O)O)F
InChi [?]:
InChI=1/C9H8FNO3/c1-5(12)11-8-4-6(10)2-3-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,8,9,6,2,7,10,5,11,14,4,3,12,13/E:(13,14)/rA:14nCCONCCCCCCCOOF/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;d11;s11;s7;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8FNO3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.42656 |
Area: | 344.825 |
Solvation: | -3.19407 |
Coulombic: | -49.7613 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 197.163 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.7 |
LogP (Chemaxon): | 1.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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