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Chemical ID: 6824211
Chemical ID:
6824211
Name [?]:
3-azaniumyl-3-(3-ethoxy-4-methoxy-phenyl)-propanoate
SMILES [?]:
CCOc1cc(ccc1OC)C(CC(=O)[O-])[NH3+]
InChi [?]:
InChI=1/C12H17NO4/c1-3-17-11-6-8(4-5-10(11)16-2)9(13)7-12(14)15/h4-6,9H,3,7,13H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,11,2,7,8,5,13,6,12,9,4,14,17,15,16,10,3/E:(14,15)/rA:17cCCOCCCCCCOCCCCOO-N+/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s6;s12;s13;d14;s14;s12;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17NO4 |
All Atoms: | 34 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -33.4447 |
Area: | 434.471 |
Solvation: | -44.3065 |
Coulombic: | -11.7099 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 239.268 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.29 |
LogP (Chemaxon): | -1.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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