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Chemical ID: 6646559

c1ccc2c(c1)cccc2C(=O)Oc3ccc(cc3)C=NNC(=O)COc4ccc(cc4)Br

Chemical ID:

6646559

Name [?]:

[4-[[2-(4-bromophenoxy)acetyl]aminoiminomethyl]phenyl] naphthalene-1-carboxylate

SMILES [?]:

c1ccc2c(c1)cccc2C(=O)Oc3ccc(cc3)C=NNC(=O)COc4ccc(cc4)Br

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,8,6,7,3,9,16,18,29,31,15,19,28,32,20,25,17,5,30,27,14,4,10,23,11,33,21,22,24,12,26,13/E:(8,9)(10,11)(12,13)(14,15)/rA:33nCCCCCCCCCCCOOCCCCCCCNNCOCOCCCCCCBr/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.376
Area:	707.556
Solvation:	-6.31286
Coulombic:	-47.8365

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

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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