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Chemical ID: 6662141

Chemical ID:

6662141

Name [?]:

2-[4-(1H-benzoimidazol-2-ylamino)-6-hydroxy-1,3,5-triazin-2-yl]acetonitrile

SMILES [?]:

c1ccc2c(c1)[nH]c(n2)Nc3nc(nc(n3)O)CC#N

InChi [?]:

InChI=1/C12H9N7O/c13-6-5-9-16-11(19-12(20)17-9)18-10-14-7-3-1-2-4-8(7)15-10/h1-4H,5H2,(H3,14,15,16,17,18,19,20)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,18,19,5,4,13,8,11,15,20,7,9,12,14,10,16,17/E:(1,2)(3,4)(7,8)(14,15)/rA:20nCCCCCCNCNNCNCNCNOCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s4d8;s8;s10;s11;d12;s13;d14;d11s15;s15;s13;s18;t19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₉N₇O
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.34145
Area:	460.706
Solvation:	-3.1762
Coulombic:	-66.1389

Bond Count [?]

All:	22
Single:	14
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	267.246
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	0.58
LogP (Chemaxon):	3.44

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value