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Chemical ID: 6420168
Chemical ID:
6420168
Name [?]:
3-(3-azabicyclo[3.2.2]non-3-yl)-1-(2-thienyl)propan-1-one
SMILES [?]:
c1cc(sc1)C(=O)CCN2CC3CCC(C2)CC3
InChi [?]:
InChI=1/C15H21NOS/c17-14(15-2-1-9-18-15)7-8-16-10-12-3-4-13(11-16)6-5-12/h1-2,9,12-13H,3-8,10-11H2
InChi Info:
AuxInfo=1/0/N:1,2,13,14,18,17,8,9,5,11,16,12,15,6,3,10,7,4/E:(3,4,5,6)(10,11)(12,13)/rA:18nCCCSCCOCCNCCCCCCCC/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;s9;s10;s11;s12;s13;s14;s10s15;s15;s12s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H21NOS |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.17109 |
Area: | 440.877 |
Solvation: | -1.85083 |
Coulombic: | -14.2116 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 263.399 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.05 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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