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Chemical ID: 4136703

c1ccc2c(c1)cccc2OCC(=O)NN=Cc3ccc(cc3)OC(=O)c4ccccc4Br

Chemical ID:

4136703

Name [?]:

[4-[[2-(1-naphthyloxy)acetyl]aminoiminomethyl]phenyl] 2-bromobenzoate

SMILES [?]:

c1ccc2c(c1)cccc2OCC(=O)NN=Cc3ccc(cc3)OC(=O)c4ccccc4Br

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,29,30,8,6,7,3,28,31,9,19,23,20,22,17,12,18,5,21,4,27,32,10,13,25,33,16,15,14,26,11,24/E:(12,13)(14,15)/rA:33nCCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCBr/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.1235
Area:	701.128
Solvation:	-6.40471
Coulombic:	-47.8331

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

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value