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Chemical ID: 4422444
Chemical ID:
4422444
Name [?]:
4-(5-chloro-2-methoxy-phenyl)amino-4-oxo-but-2-enoic acid
SMILES [?]:
COc1ccc(cc1NC(=O)C=CC(=O)O)Cl
InChi [?]:
InChI=1/C11H10ClNO4/c1-17-9-3-2-7(12)6-8(9)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,5,4,12,13,7,6,8,3,10,14,17,9,11,15,16,2/E:(15,16)/rA:17nCOCCCCCCNCOCCCOOCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;d14;s14;s6;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10ClNO4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.20598 |
Area: | 427.969 |
Solvation: | -4.49325 |
Coulombic: | -53.8651 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 255.654 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.48 |
LogP (Chemaxon): | 1.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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