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Chemical ID: 6709590
Chemical ID:
6709590
Name [?]:
3-azaniumyl-3-(4-ethoxyphenyl)-propanoate
SMILES [?]:
CCOc1ccc(cc1)C(CC(=O)[O-])[NH3+]
InChi [?]:
InChI=1/C11H15NO3/c1-2-15-9-5-3-8(4-6-9)10(12)7-11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,6,8,5,9,11,7,4,10,12,15,13,14,3/E:(3,4)(5,6)(13,14)/rA:15cCCOCCCCCCCCCOO-N+/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s10;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H15NO3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -31.359 |
Area: | 397.558 |
Solvation: | -41.2979 |
Coulombic: | -6.65381 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 209.242 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 0.64 |
LogP (Chemaxon): | -1.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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