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Chemical ID: 7120799
Chemical ID:
7120799
Name [?]:
3-azaniumyl-3-(4-methoxy-3-methyl-phenyl)-propanoate
SMILES [?]:
Cc1cc(ccc1OC)C(CC(=O)[O-])[NH3+]
InChi [?]:
InChI=1/C11H15NO3/c1-7-5-8(3-4-10(7)15-2)9(12)6-11(13)14/h3-5,9H,6,12H2,1-2H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,9,5,6,3,11,2,4,10,7,12,15,13,14,8/E:(13,14)/rA:15cCCCCCCCOCCCCOO-N+/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;s10;s11;d12;s12;s10;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H15NO3 |
All Atoms: | 30 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -31.7943 |
Area: | 390.913 |
Solvation: | -41.5671 |
Coulombic: | -6.05869 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 209.242 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 0.45 |
LogP (Chemaxon): | -1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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