ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5759606

Chemical ID:

5759606

Name [?]:

1-(8-chloro-2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-9-yl)-3-(4-chlorophenyl)-prop-2-en-1-one

SMILES [?]:

c1cc(ccc1C=CC(=O)c2cc3c(cc2Cl)OCCO3)Cl

InChi [?]:

InChI=1/C17H12Cl2O3/c18-12-4-1-11(2-5-12)3-6-15(20)13-9-16-17(10-14(13)19)22-8-7-21-16/h1-6,9-10H,7-8H2

InChi Info:

AuxInfo=1/0/N:1,5,7,2,4,8,20,19,12,15,6,3,11,16,9,13,14,22,17,10,21,18/E:(1,2)(4,5)/rA:22nCCCCCCCCCOCCCCCCClOCCOCl/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s14;s18;s19;s13s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₂Cl₂O₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.66299
Area:	501.265
Solvation:	-3.86863
Coulombic:	-25.5689

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	335.181
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.71
LogP (Chemaxon):	4.37

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