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Chemical ID: 4563001
Chemical ID:
4563001
Name [?]:
2,3,4,5,6,7,8,8a-octahydro-1H-quinolizin-1-ylmethyl 2-phenylacetate
SMILES [?]:
c1ccc(cc1)CC(=O)OCC2CCCN3C2CCCC3
InChi [?]:
InChI=1/C18H25NO2/c20-18(13-15-7-2-1-3-8-15)21-14-16-9-6-12-19-11-5-4-10-17(16)19/h1-3,7-8,16-17H,4-6,9-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,19,20,14,3,5,13,18,21,15,7,11,4,12,17,8,16,9,10/E:(2,3)(7,8)/rA:21cCCCCCCCCOOCCCCCNCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;s13;s14;s15;s12s16;s17;s18;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H25NO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.97236 |
Area: | 493.049 |
Solvation: | -2.35387 |
Coulombic: | -24.8524 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 287.397 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.26 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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