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Chemical ID: 5150323
Chemical ID:
5150323
Name [?]:
4-methyl-1,5,6,7,8,8a-hexahydroisochromen-3-one
SMILES [?]:
CC1=C2CCCCC2COC1=O
InChi [?]:
InChI=1/C10H14O2/c1-7-9-5-3-2-4-8(9)6-12-10(7)11/h8H,2-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,4,9,2,8,3,11,12,10/rA:12cCCCCCCCCCOCO/rB:s1;d2;s3;s4;s5;s6;s3s7;s8;s9;s2s10;d11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H14O2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.91445 |
Area: | 315.863 |
Solvation: | -1.98213 |
Coulombic: | -19.5772 |
Bond Count [?]
All: | 13 |
Single: | 11 |
Double: | 2 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 166.217 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.66 |
LogP (Chemaxon): | 1.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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