ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6500466

Chemical ID:

6500466

Name [?]:

N'-(3-bromophenyl)-N-[(4-methoxyphenyl)methyleneamino]oxamide

SMILES [?]:

COc1ccc(cc1)C=NNC(=O)C(=O)Nc2cccc(c2)Br

InChi [?]:

InChI=1/C16H14BrN3O3/c1-23-14-7-5-11(6-8-14)10-18-20-16(22)15(21)19-13-4-2-3-12(17)9-13/h2-10H,1H3,(H,19,21)(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,19,20,18,5,7,4,8,22,9,6,21,17,3,14,12,23,10,16,11,15,13,2/E:(5,6)(7,8)/rA:23nCOCCCCCCCNNCOCONCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄BrN₃O₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.45117
Area:	536.397
Solvation:	-3.95875
Coulombic:	-51.793

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	376.205
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.74
LogP (Chemaxon):	3.52

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value