ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7637027

Chemical ID:

7637027

Name [?]:

None

SMILES [?]:

CC(=C)C(COc1c2c(ccc(=O)o2)cc3c1occ3)O

InChi [?]:

InChI=1/C16H14O5/c1-9(2)12(17)8-20-16-14-11(5-6-19-14)7-10-3-4-13(18)21-15(10)16/h3-7,12,17H,1,8H2,2H3

InChi Info:

AuxInfo=1/0/N:3,1,10,11,20,19,15,5,2,9,16,4,12,17,8,7,21,13,18,6,14/rA:21cCCCCCOCCCCCCOOCCCOCCO/rB:s1;d2;s2;s4;s5;s6;s7;d8;s9;d10;s11;d12;s8s12;s9;d15;d7s16;s17;s18;s16d19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄O₅
All Atoms:	35
Heavy Atoms:	21
Chiral Atoms:	None

ZAP Information [?]

Total:	5.61902
Area:	471.612
Solvation:	-6.17129
Coulombic:	-50.7121

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.59
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