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Chemical ID: 4259542
Chemical ID:
4259542
Name [?]:
8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILES [?]:
CC12CCC(=O)C=C1CCCC2=O
InChi [?]:
InChI=1/C11H14O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7H,2-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,9,11,4,3,7,8,5,12,2,6,13/rA:13cCCCCCOCCCCCCO/rB:s1;s2;s3;s4;d5;s5;s2d7;s8;s9;s10;s2s11;d12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H14O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.40395 |
Area: | 327.257 |
Solvation: | -2.77748 |
Coulombic: | -14.5312 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 178.228 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.57 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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