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Chemical ID: 6714342
Chemical ID:
6714342
Name [?]:
4-[(3-bromo-1H-pyridin-6-yl)amino]-4-oxo-butanoate
SMILES [?]:
c1cc([nH+]cc1Br)NC(=O)CCC(=O)[O-]
InChi [?]:
InChI=1/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,11,12,5,6,3,9,13,7,4,8,10,14,15/E:(14,15)/rA:15nCCCN+CCBrNCOCCCOO-/rB:s1;d2;s3;d4;d1s5;s6;s3;s8;d9;s9;s11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9BrN2O3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -46.394 |
Area: | 401.818 |
Solvation: | -56.4394 |
Coulombic: | -29.0136 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 273.083 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.44 |
LogP (Chemaxon): | 1.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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