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Chemical ID: 6131895
Chemical ID:
6131895
Name [?]:
4-(3-fluorophenyl)benzoic acid
SMILES [?]:
c1cc(cc(c1)F)c2ccc(cc2)C(=O)O
InChi [?]:
InChI=1/C13H9FO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,9,13,10,12,4,8,11,3,5,14,7,15,16/E:(4,5)(6,7)(15,16)/rA:16nCCCCCCFCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;d11;d8s12;s11;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9FO2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.05814 |
Area: | 384.939 |
Solvation: | -2.56533 |
Coulombic: | -33.5158 |
Bond Count [?]
All: | 17 |
Single: | 10 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 216.208 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.74 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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