ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7613457

Chemical ID:

7613457

Name [?]:

None

SMILES [?]:

Cc1cc2c(cc(=O)oc2c3c1occ3C)C

InChi [?]:

InChI=1/C14H12O3/c1-7-5-11(15)17-14-10(7)4-8(2)13-12(14)9(3)6-16-13/h4-6H,1-3H3

InChi Info:

AuxInfo=1/0/N:17,1,16,3,6,14,5,2,15,4,7,11,12,10,8,13,9/rA:17nCCCCCCCOOCCCOCCCC/rB:s1;s2;d3;s4;d5;s6;d7;s7;s4s9;d10;d2s11;s12;s13;s11d14;s15;s5;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂O₃
All Atoms:	29
Heavy Atoms:	17
Chiral Atoms:	None

ZAP Information [?]

Total:	7.13142
Area:	389.388
Solvation:	-2.60328
Coulombic:	-25.7391

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	0
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.54
LogP (Chemaxon):	None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value