ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6644223

c1ccc2cc(ccc2c1)OCC(=O)NN=Cc3ccc(cc3)OC(=O)c4cccc(c4)Br

Chemical ID:

6644223

Name [?]:

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

SMILES [?]:

c1ccc2cc(ccc2c1)OCC(=O)NN=Cc3ccc(cc3)OC(=O)c4cccc(c4)Br

InChi [?]:

InChI=1/C26H19BrN2O4/c27-22-7-3-6-21(14-22)26(31)33-23-11-8-18(9-12-23)16-28-29-25(30)17-32-24-13-10-19-4-1-2-5-20(19)15-24/h1-16H,17H2,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,2,29,10,3,28,30,19,23,8,20,22,7,32,5,17,12,18,9,4,27,31,21,6,13,25,33,16,15,14,26,11,24/E:(8,9)(11,12)/rA:33nCCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCBr/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₁₉BrN₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5235
Area:	715.046
Solvation:	-6.35267
Coulombic:	-47.5464

Bond Count [?]

All:	36
Single:	22
Double:	14
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	503.344
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.24
LogP (Chemaxon):	6.04

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