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Chemical ID: 6602597

Chemical ID:

6602597

Name [?]:

3-(3,4-dihydroxyphenyl)-2-(2-pyridyl)prop-2-enenitrile

SMILES [?]:

c1ccnc(c1)C(=Cc2ccc(c(c2)O)O)C#N

InChi [?]:

InChI=1/C14H10N2O2/c15-9-11(12-3-1-2-6-16-12)7-10-4-5-13(17)14(18)8-10/h1-8,17-18H

InChi Info:

AuxInfo=1/0/N:1,2,6,10,11,3,8,14,17,9,7,5,12,13,18,4,16,15/rA:18nCCCNCCCCCCCCCCOOCN/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s11;d12;d9s13;s13;s12;s7;t17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₀N₂O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	6.54189
Area:	417.737
Solvation:	-3.90154
Coulombic:	-41.0796

Bond Count [?]

All:	19
Single:	11
Double:	7
Rotors:	2
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	238.241
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.33
LogP (Chemaxon):	2.5

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