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Chemical ID: 6717861
Chemical ID:
6717861
Name [?]:
3-azaniumyl-3-(4-ethoxy-1-naphthyl)-propanoate
SMILES [?]:
CCOc1ccc(c2c1cccc2)C(CC(=O)[O-])[NH3+]
InChi [?]:
InChI=1/C15H17NO3/c1-2-19-14-8-7-11(13(16)9-15(17)18)10-5-3-4-6-12(10)14/h3-8,13H,2,9,16H2,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,12,11,13,10,6,5,15,8,7,9,14,4,16,19,17,18,3/E:(17,18)/rA:19cCCOCCCCCCCCCCCCCOO-N+/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s11;s8d12;s7;s14;s15;d16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17NO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -30.3157 |
Area: | 449.199 |
Solvation: | -41.5456 |
Coulombic: | -7.16067 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 259.3 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.91 |
LogP (Chemaxon): | -0.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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