ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5783649

Chemical ID:

5783649

Name [?]:

N-[(4-bromophenyl)methyleneamino]-2-(4-chlorophenyl)amino-acetamide

SMILES [?]:

c1cc(ccc1C=NNC(=O)CNc2ccc(cc2)Cl)Br

InChi [?]:

InChI=1/C15H13BrClN3O/c16-12-3-1-11(2-4-12)9-19-20-15(21)10-18-14-7-5-13(17)6-8-14/h1-9,18H,10H2,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,16,18,15,19,7,12,6,3,17,14,10,21,20,13,8,9,11/E:(1,2)(3,4)(5,6)(7,8)/rA:21nCCCCCCCNNCOCNCCCCCCClBr/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₃BrClN₃O
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.67088
Area:	537.447
Solvation:	-3.7653
Coulombic:	-31.6805

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	366.64
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.83
LogP (Chemaxon):	4.15

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