Chemical ID: 6508871

c1cc(c(cc1Cl)Cl)CNC(=O)C=CC(=O)O
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

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Descriptor Annotations

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