ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6872339

Chemical ID:

6872339

Name [?]:

methyl 2-[4-[(4-chlorophenyl)carbamoyl]phenoxy]acetate

SMILES [?]:

COC(=O)COc1ccc(cc1)C(=O)Nc2ccc(cc2)Cl

InChi [?]:

InChI=1/C16H14ClNO4/c1-21-15(19)10-22-14-8-2-11(3-9-14)16(20)18-13-6-4-12(17)5-7-13/h2-9H,10H2,1H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,9,11,18,20,17,21,8,12,5,10,19,16,7,3,13,22,15,4,14,2,6/E:(2,3)(4,5)(6,7)(8,9)/rA:22nCOCOCOCCCCCCCONCCCCCCCl/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄ClNO₄
All Atoms:	36
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.84516
Area:	534.625
Solvation:	-4.52046
Coulombic:	-48.5385

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	319.739
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.23
LogP (Chemaxon):	2.94

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