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Chemical ID: 4514306
Chemical ID:
4514306
Name [?]:
1-(2-allylphenoxy)-3-(1-oxa-4-azoniacyclohex-4-yl)propan-2-ol
SMILES [?]:
C=CCc1ccccc1OCC(C[NH+]2CCOCC2)O
InChi [?]:
InChI=1/C16H23NO3/c1-2-5-14-6-3-4-7-16(14)20-13-15(18)12-17-8-10-19-11-9-17/h2-4,6-7,15,18H,1,5,8-13H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,7,3,5,8,15,19,16,18,13,11,4,12,9,14,20,17,10/E:(8,9)(10,11)/rA:20cCCCCCCCCCOCCCN+CCOCCO/rB:d1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s14s18;s12;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H24NO3+ |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.6447 |
Area: | 500.887 |
Solvation: | -36.1668 |
Coulombic: | -1.08228 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 278.367 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.8 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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