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Chemical ID: 5571696
Chemical ID:
5571696
Name [?]:
5,8,8-trimethyl-2-methylamino-bicyclo[3.2.1]oct-2-en-4-one
SMILES [?]:
CC1(C2CCC1(C(=O)C=C2NC)C)C
InChi [?]:
InChI=1/C12H19NO/c1-11(2)8-5-6-12(11,3)10(14)7-9(8)13-4/h7-8,13H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,14,13,12,4,5,9,3,10,7,2,6,11,8/E:(1,2)/rA:14cCCCCCCCOCCNCCC/rB:s1;s2;s3;s4;s2s5;s6;d7;s7;s3d9;s10;s11;s6;s2;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H19NO |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.1251 |
Area: | 348.293 |
Solvation: | -1.58224 |
Coulombic: | -20.3607 |
Bond Count [?]
All: | 15 |
Single: | 13 |
Double: | 2 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 193.285 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.76 |
LogP (Chemaxon): | 2.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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