Chemical ID: 6212313

CC(=CC(=O)O)C(=O)Nc1cc(ccc1OC)Cl
Chemical ID:
6212313
Name [?]:
4-(5-chloro-2-methoxy-phenyl)amino-3-methyl-4-oxo-but-2-enoic acid
SMILES [?]:
CC(=CC(=O)O)C(=O)Nc1cc(ccc1OC)Cl
InChi [?]:
InChI=1/C12H12ClNO4/c1-7(5-11(15)16)12(17)14-9-6-8(13)3-4-10(9)18-2/h3-6H,1-2H3,(H,14,17)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,17,13,14,3,11,2,12,10,15,4,7,18,9,5,6,8,16/E:(15,16)/rA:18nCCCCOOCONCCCCCCOCCl/rB:s1;w2;s3;d4;s4;s2;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;s16;s12;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H12ClNO4
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:7.95714
Area:454.538
Solvation:-3.40631
Coulombic:-55.518
Bond Count [?]
All:18
Single:12
Double:6
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:269.681
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:1.62
LogP (Chemaxon):2.13

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