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Chemical ID: 5817234
Chemical ID:
5817234
Name [?]:
6,7-dimethoxytetralin-2-one
SMILES [?]:
COc1cc2c(cc1OC)CC(=O)CC2
InChi [?]:
InChI=1/C12H14O3/c1-14-11-6-8-3-4-10(13)5-9(8)7-12(11)15-2/h6-7H,3-5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,15,14,11,4,7,5,6,12,3,8,13,2,9/rA:15nCOCCCCCCOCCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s12;s5s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14O3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.88542 |
Area: | 372.853 |
Solvation: | -5.4359 |
Coulombic: | -20.0173 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 206.238 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.95 |
LogP (Chemaxon): | 1.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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