ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5605667

Chemical ID:

5605667

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C13H13N3O/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15/h1-8H,14-15H2,(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:17nCCCCCCNNCOCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃N₃O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.14557
Area:	411.871
Solvation:	-2.15121
Coulombic:	-55.4224

Bond Count [?]

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

Chemical Properties

Molecular Weight:	227.262
H-Bond Donors:	5
H-Bond Acceptors:	4
XLogP:	0.94
LogP (Chemaxon):	1.54

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