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Chemical ID: 6701000
Chemical ID:
6701000
Name [?]:
4-(3-methoxyphenyl)amino-4-oxo-butanoate
SMILES [?]:
COc1cccc(c1)NC(=O)CCC(=O)[O-]
InChi [?]:
InChI=1/C11H13NO4/c1-16-9-4-2-3-8(7-9)12-10(13)5-6-11(14)15/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,6,4,12,13,8,7,3,10,14,9,11,15,16,2/E:(14,15)/rA:16nCOCCCCCCNCOCCCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12NO4- |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.7466 |
Area: | 410.34 |
Solvation: | -45.0051 |
Coulombic: | -25.5613 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 222.217 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.08 |
LogP (Chemaxon): | 0.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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