ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7647771

Chemical ID:

7647771

Name [?]:

None

SMILES [?]:

COc1c2ccoc2cc3c1c(=O)cc(o3)CO

InChi [?]:

InChI=1/C13H10O5/c1-16-13-8-2-3-17-10(8)5-11-12(13)9(15)4-7(6-14)18-11/h2-5,14H,6H2,1H3

InChi Info:

AuxInfo=1/0/N:1,5,6,14,9,17,15,4,12,8,10,11,3,18,13,2,7,16/rA:18nCOCCCCOCCCCCOCCOCO/rB:s1;s2;s3;s4;d5;s6;d4s7;s8;d9;d3s10;s11;d12;s12;d14;s10s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₀O₅
All Atoms:	28
Heavy Atoms:	18
Chiral Atoms:	None

ZAP Information [?]

Total:	4.35834
Area:	399.297
Solvation:	-5.62408
Coulombic:	-44.1636

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	2
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	0.84
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

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

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