ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7091864

Chemical ID:

7091864

Name [?]:

N-(2-aminophenyl)-4-bromo-benzamide

SMILES [?]:

c1ccc(c(c1)N)NC(=O)c2ccc(cc2)Br

InChi [?]:

InChI=1/C13H11BrN2O/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15/h1-8H,15H2,(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,12,16,13,15,11,14,5,4,9,17,7,8,10/E:(5,6)(7,8)/rA:17nCCCCCCNNCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁BrN₂O
All Atoms:	28
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.7293
Area:	423.669
Solvation:	-1.86243
Coulombic:	-39.7696

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	291.143
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	2.97
LogP (Chemaxon):	3.11

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value