ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4136711

COc1cc(ccc1OC(=O)c2cccc(c2)Br)C=NNC(=O)COc3ccc(cc3)Cl

Chemical ID:

4136711

Name [?]:

[4-[[2-(4-chlorophenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 3-bromobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2cccc(c2)Br)C=NNC(=O)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H18BrClN2O5/c1-30-21-11-15(5-10-20(21)32-23(29)16-3-2-4-17(24)12-16)13-26-27-22(28)14-31-19-8-6-18(25)7-9-19/h2-13H,14H2,1H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,14,13,15,6,28,30,27,31,7,4,17,19,24,5,12,16,29,26,8,3,22,10,18,32,20,21,23,11,2,25,9/E:(6,7)(8,9)/rA:32nCOCCCCCCOCOCCCCCCBrCNNCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s5;w19;s20;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈BrClN₂O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5242
Area:	722.135
Solvation:	-7.5292
Coulombic:	-53.8326

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	517.756
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.24
LogP (Chemaxon):	5.3

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