ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7708077

Chemical ID:

7708077

Name [?]:

None

SMILES [?]:

COc1ccccc1C(=O)Oc2ccc(cc2)C(=O)c3ccccc3

InChi [?]:

InChI=1/C21H16O4/c1-24-19-10-6-5-9-18(19)21(23)25-17-13-11-16(12-14-17)20(22)15-7-3-2-4-8-15/h2-14H,1H3

InChi Info:

AuxInfo=1/0/N:1,23,22,24,6,5,21,25,7,4,14,16,13,17,20,15,12,8,3,18,9,19,10,2,11/E:(3,4)(7,8)(11,12)(13,14)/rA:25nCOCCCCCCCOOCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆O₄
All Atoms:	41
Heavy Atoms:	25
Chiral Atoms:	None

ZAP Information [?]

Total:	9.32853
Area:	541.308
Solvation:	-4.20417
Coulombic:	-38.0941

Bond Count [?]

All:	27
Single:	16
Double:	11
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.99
LogP (Chemaxon):	None

Name Annotations

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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