ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6626122

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccc(cc2Cl)Cl)Oc3ccc(cc3)Cl

Chemical ID:

6626122

Name [?]:

[4-[2-(4-chlorophenoxy)propanoylaminoiminomethyl]phenyl] 2,4-dichlorobenzoate

SMILES [?]:

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccc(cc2Cl)Cl)Oc3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H17Cl3N2O4/c1-14(31-18-9-4-16(24)5-10-18)22(29)28-27-13-15-2-7-19(8-3-15)32-23(30)20-11-6-17(25)12-21(20)26/h2-14H,1H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,9,13,28,30,19,10,12,27,31,18,21,7,2,8,29,20,26,11,17,22,3,15,32,24,23,6,5,4,16,25,14/E:(2,3)(4,5)(7,8)(9,10)/rA:32cCCCONNCCCCCCCOCOCCCCCCClClOCCCCCCCl/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s20;s2;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₇Cl₃N₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	12.2575
Area:	735.132
Solvation:	-6.12081
Coulombic:	-47.4955

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	491.75
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.57
LogP (Chemaxon):	6.34

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