ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7091876

Chemical ID:

7091876

Name [?]:

N-(4-amino-2-bromo-phenyl)benzamide

SMILES [?]:

c1ccc(cc1)C(=O)Nc2ccc(cc2Br)N

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,12,11,14,4,13,15,10,7,16,17,9,8/E:(2,3)(4,5)/rA:17nCCCCCCCONCCCCCCBrN/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;s13;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.85477
Area:	421.836
Solvation:	-1.69112
Coulombic:	-39.6473

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:	2.55
LogP (Chemaxon):	2.46

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