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Chemical ID: 4556804
Chemical ID:
4556804
Name [?]:
None
SMILES [?]:
C1CCC2=C(C1)CC3CCCC2C3=O
InChi [?]:
InChI=1/C13H18O/c14-13-10-5-3-7-12(13)11-6-2-1-4-9(11)8-10/h10,12H,1-8H2
InChi Info:
AuxInfo=1/0/N:1,2,10,6,9,3,11,7,5,8,4,12,13,14/rA:14cCCCCCCCCCCCCCO/rB:s1;s2;s3;d4;s1s5;s5;s7;s8;s9;s10;s4s11;s8s12;d13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18O |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.99384 |
Area: | 339.305 |
Solvation: | -1.48878 |
Coulombic: | -8.58369 |
Bond Count [?]
All: | 16 |
Single: | 14 |
Double: | 2 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 190.281 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.04 |
LogP (Chemaxon): | 2.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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