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Chemical ID: 6721503
Chemical ID:
6721503
Name [?]:
4-(3,5-dimethoxyphenyl)amino-4-oxo-but-2-enoate
SMILES [?]:
COc1cc(cc(c1)OC)NC(=O)C=CC(=O)[O-]
InChi [?]:
InChI=1/C12H13NO5/c1-17-9-5-8(6-10(7-9)18-2)13-11(14)3-4-12(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,10,14,15,4,6,8,5,3,7,12,16,11,13,17,18,2,9/E:(1,2)(5,6)(9,10)(15,16)(17,18)/rA:18nCOCCCCCCOCNCOCCCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;d12;s12;w14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12NO5- |
All Atoms: | 30 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -38.9149 |
Area: | 426.492 |
Solvation: | -49.5772 |
Coulombic: | -29.6878 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 250.227 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.29 |
LogP (Chemaxon): | 1.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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