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Chemical ID: 5797874

c1ccc(cc1)c2c(nc3cc(ccc3n2)C(=O)Nc4cccc(c4)Br)c5ccccc5

Chemical ID:

5797874

Name [?]:

N-(3-bromophenyl)-2,3-diphenyl-quinoxaline-6-carboxamide

SMILES [?]:

c1ccc(cc1)c2c(nc3cc(ccc3n2)C(=O)Nc4cccc(c4)Br)c5ccccc5

InChi [?]:

InChI=1/C27H18BrN3O/c28-21-12-7-13-22(17-21)29-27(32)20-14-15-23-24(16-20)31-26(19-10-5-2-6-11-19)25(30-23)18-8-3-1-4-9-18/h1-17H,(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,30,2,6,29,31,22,3,5,28,32,23,21,13,14,11,25,4,27,12,24,20,15,10,7,8,17,26,19,16,9,18/E:(3,4)(5,6)(8,9)(10,11)/rA:32nCCCCCCCCNCCCCCCNCONCCCCCCBrCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;d11;s12;d13;d10s14;d7s15;s12;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s8;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₁₈BrN₃O
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5489
Area:	649.496
Solvation:	-2.68847
Coulombic:	-37.1895

Bond Count [?]

All:	36
Single:	21
Double:	15
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	480.355
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.27
LogP (Chemaxon):	7.24

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