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Chemical ID: 4703869
Chemical ID:
4703869
Name [?]:
1-(4-fluorobenzoyl)-4-hydroxy-pyrrolidine-2-carboxylic acid
SMILES [?]:
c1cc(ccc1C(=O)N2CC(CC2C(=O)O)O)F
InChi [?]:
InChI=1/C12H12FNO4/c13-8-3-1-7(2-4-8)11(16)14-6-9(15)5-10(14)12(17)18/h1-4,9-10,15H,5-6H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,12,10,6,3,11,13,7,14,18,9,17,8,15,16/E:(1,2)(3,4)(17,18)/rA:18cCCCCCCCONCCCCCOOOF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s9s12;s13;d14;s14;s11;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12FNO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 4.86543 |
Area: | 403.08 |
Solvation: | -5.21157 |
Coulombic: | -63.1734 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 253.226 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.69 |
LogP (Chemaxon): | 0.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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