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Chemical ID: 6212313
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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