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Chemical ID: 4724648
Chemical ID:
4724648
Name [?]:
3-(2-fluorobenzoyl)-3-azabicyclo[3.1.0]hexane-4-carboxylic acid
SMILES [?]:
c1ccc(c(c1)C(=O)N2CC3CC3C2C(=O)O)F
InChi [?]:
InChI=1/C13H12FNO3/c14-10-4-2-1-3-8(10)12(16)15-6-7-5-9(7)11(15)13(17)18/h1-4,7,9,11H,5-6H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,12,10,11,5,13,4,14,7,15,18,9,8,16,17/E:(17,18)/rA:18cCCCCCCCONCCCCCCOOF/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s11s12;s9s13;s14;d15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12FNO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 5.06307 |
Area: | 393.353 |
Solvation: | -4.77076 |
Coulombic: | -46.5659 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 249.238 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.62 |
LogP (Chemaxon): | 1.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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