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Chemical ID: 4131032

c1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)Cc3cccc4c3cccc4)Br

Chemical ID:

4131032

Name [?]:

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

SMILES [?]:

c1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)Cc3cccc4c3cccc4)Br

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,6,30,29,24,31,3,5,25,23,28,12,11,14,21,16,26,4,22,15,13,27,10,19,7,32,17,18,20,8,9/E:(2,3)(8,9)/rA:32nCCCCCCCOOCCCCCCCNNCOCCCCCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;w16;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;d28;s29;s26d30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.4435
Area:	670.392
Solvation:	-4.31629
Coulombic:	-41.2398

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