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Chemical ID: 4209979
Chemical ID:
4209979
Name [?]:
1-(4-bromophenyl)-5-oxo-pyrrolidine-3-carboxylic acid
SMILES [?]:
c1cc(ccc1N2CC(CC2=O)C(=O)O)Br
InChi [?]:
InChI=1/C11H10BrNO3/c12-8-1-3-9(4-2-8)13-6-7(11(15)16)5-10(13)14/h1-4,7H,5-6H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:2,4,1,5,10,8,9,3,6,11,13,16,7,12,14,15/E:(1,2)(3,4)(15,16)/rA:16cCCCCCCNCCCCOCOOBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s7s10;d11;s9;d13;s13;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10BrNO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.14546 |
Area: | 402.802 |
Solvation: | -2.9246 |
Coulombic: | -40.5744 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 284.106 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.25 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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