ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6621373

COc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3Cl

Chemical ID:

6621373

Name [?]:

[4-[[2-(4-methoxyphenoxy)acetyl]aminoiminomethyl]phenyl] 2-chlorobenzoate

SMILES [?]:

COc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3Cl

InChi [?]:

InChI=1/C23H19ClN2O5/c1-29-17-10-12-18(13-11-17)30-15-22(27)26-25-14-16-6-8-19(9-7-16)31-23(28)20-4-2-3-5-21(20)24/h2-14H,15H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,27,28,26,29,17,21,18,20,4,8,5,7,15,10,16,3,6,19,25,30,11,23,31,14,13,12,24,2,9,22/E:(6,7)(8,9)(10,11)(12,13)/rA:31nCOCCCCCCOCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉ClN₂O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	9.47971
Area:	683.765
Solvation:	-7.61442
Coulombic:	-52.9771

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	438.86
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.72
LogP (Chemaxon):	4.51

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