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Chemical ID: 6508871
Chemical ID:
6508871
Name [?]:
4-[(2,4-dichlorophenyl)methylamino]-4-oxo-but-2-enoic acid
SMILES [?]:
c1cc(c(cc1Cl)Cl)CNC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C11H9Cl2NO3/c12-8-2-1-7(9(13)5-8)6-14-10(15)3-4-11(16)17/h1-5H,6H2,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:2,1,13,14,5,9,3,6,4,11,15,7,8,10,12,16,17/E:(16,17)/rA:17nCCCCCCClClCNCOCCCOO/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;s10;d11;s11;w13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9Cl2NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.72783 |
Area: | 451.695 |
Solvation: | -3.56456 |
Coulombic: | -47.7409 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 274.099 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.33 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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