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Chemical ID: 5794984

c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)Cc3ccc(c4c3cccc4)Br

Chemical ID:

5794984

Name [?]:

[4-[[2-(4-bromo-1-naphthyl)acetyl]aminoiminomethyl]phenyl] benzoate

SMILES [?]:

c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)Cc3ccc(c4c3cccc4)Br

InChi [?]:

InChI=1/C26H19BrN2O3/c27-24-15-12-20(22-8-4-5-9-23(22)24)16-25(30)29-28-17-18-10-13-21(14-11-18)32-26(31)19-6-2-1-3-7-19/h1-15,17H,16H2,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,2,6,29,30,3,5,28,31,12,14,23,11,15,24,21,16,13,4,22,10,27,26,25,19,7,32,17,18,20,8,9/E:(2,3)(6,7)(10,11)(13,14)/rA:32nCCCCCCCOOCCCCCCCNNCOCCCCCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;d28;s29;s26d30;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₁₉BrN₂O₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3614
Area:	684.206
Solvation:	-4.74374
Coulombic:	-40.6613

Bond Count [?]

All:	35
Single:	21
Double:	14
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	487.345
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	7.37
LogP (Chemaxon):	6.38

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