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Chemical ID: 5114188
Chemical ID:
5114188
Name [?]:
None
SMILES [?]:
c1cc(c2c(c1O)C3CCC2C=C3)O
InChi [?]:
InChI=1/C12H12O2/c13-9-5-6-10(14)12-8-2-1-7(3-4-8)11(9)12/h1-2,5-8,13-14H,3-4H2
InChi Info:
AuxInfo=1/0/N:12,13,10,9,2,1,11,8,3,6,4,5,14,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:14cCCCCCCOCCCCCCO/rB:s1;d2;s3;d4;d1s5;s6;s5;s8;s9;s4s10;s11;s8d12;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.99699 |
Area: | 332.279 |
Solvation: | -2.30999 |
Coulombic: | -33.4935 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 188.222 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 2.2 |
LogP (Chemaxon): | 2.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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