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Chemical ID: 3957910
Chemical ID:
3957910
Name [?]:
1-(4-benzo[1,3]dioxol-5-yl-4-hydroxy-1-piperidyl)ethanone
SMILES [?]:
CC(=O)N1CCC(CC1)(c2ccc3c(c2)OCO3)O
InChi [?]:
InChI=1/C14H17NO4/c1-10(16)15-6-4-14(17,5-7-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,17H,4-7,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,12,6,8,5,9,15,17,2,10,13,14,7,4,3,19,18,16/E:(4,5)(6,7)/rA:19nCCONCCCCCCCCCCCOCOO/rB:s1;d2;s2;s4;s5;s6;s7;s4s8;s7;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s7;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17NO4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.07922 |
Area: | 431.362 |
Solvation: | -4.70484 |
Coulombic: | -47.645 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 263.289 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.91 |
LogP (Chemaxon): | 0.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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