Chemical ID: 6714342

c1cc([nH+]cc1Br)NC(=O)CCC(=O)[O-]
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

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Descriptor Annotations

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