ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7696283

Chemical ID:

7696283

Name [?]:

None

SMILES [?]:

COc1cc(cc(c1OC)OC)C(=O)Nc2cc(ccc2O)Cl

InChi [?]:

InChI=1/C16H16ClNO5/c1-21-13-6-9(7-14(22-2)15(13)23-3)16(20)18-11-8-10(17)4-5-12(11)19/h4-8,19H,1-3H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,12,10,19,20,4,6,17,5,18,16,21,3,7,8,13,23,15,22,14,2,11,9/E:(1,2)(6,7)(13,14)(21,22)/rA:23nCOCCCCCCOCOCCONCCCCCCOCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆ClNO₅
All Atoms:	39
Heavy Atoms:	23
Chiral Atoms:	None

ZAP Information [?]

Total:	6.4556
Area:	528.885
Solvation:	-6.76652
Coulombic:	-58.7725

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.98
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