ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4281160

Chemical ID:

4281160

Name [?]:

2-hydroxy-N-(4-pyridylmethyleneamino)benzamide

SMILES [?]:

c1ccc(c(c1)C(=O)NN=Cc2ccncc2)O

InChi [?]:

InChI=1/C13H11N3O2/c17-12-4-2-1-3-11(12)13(18)16-15-9-10-5-7-14-8-6-10/h1-9,17H,(H,16,18)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,13,17,14,16,11,12,5,4,7,15,10,9,18,8/E:(5,6)(7,8)/rA:18nCCCCCCCONNCCCCNCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s4;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁N₃O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	5.61705
Area:	418.807
Solvation:	-4.85313
Coulombic:	-38.6448

Bond Count [?]

All:	19
Single:	11
Double:	8
Rotors:	4
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	241.245
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.77
LogP (Chemaxon):	2.3

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