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Chemical ID: 5162445
Chemical ID:
5162445
Name [?]:
4a-allyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILES [?]:
C=CCC12CCCCC1=CC(=O)CC2
InChi [?]:
InChI=1/C13H18O/c1-2-7-13-8-4-3-5-11(13)10-12(14)6-9-13/h2,10H,1,3-9H2
InChi Info:
AuxInfo=1/0/N:1,2,7,6,8,13,3,5,14,10,9,11,4,12/rA:14cCCCCCCCCCCCOCC/rB:d1;s2;s3;s4;s5;s6;s7;s4s8;d9;s10;d11;s11;s4s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18O |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.26507 |
Area: | 351.069 |
Solvation: | -1.51166 |
Coulombic: | -10.4749 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 190.281 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.21 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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