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Chemical ID: 4121139
Chemical ID:
4121139
Name [?]:
3-(3,4-difluorophenyl)propanoic acid
SMILES [?]:
c1cc(c(cc1CCC(=O)O)F)F
InChi [?]:
InChI=1/C9H8F2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,7,2,8,5,6,3,4,9,13,12,10,11/E:(12,13)/rA:13nCCCCCCCCCOOFF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s4;s3;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8F2O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.77991 |
Area: | 337.271 |
Solvation: | -3.65187 |
Coulombic: | -33.5072 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 186.155 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.94 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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