ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5022004

Chemical ID:

5022004

Name [?]:

6-styryl-1,3,5-triazine-2,4-diamine

SMILES [?]:

c1ccc(cc1)C=Cc2nc(nc(n2)N)N

InChi [?]:

InChI=1/C11H11N5/c12-10-14-9(15-11(13)16-10)7-6-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,7,8,4,9,11,13,16,15,10,14,12/E:(2,3)(4,5)(10,11)(12,13)(14,15)/rA:16nCCCCCCCCCNCNCNNN/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s11;d12;d9s13;s13;s11;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₁N₅
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.81996
Area:	367.559
Solvation:	-1.36901
Coulombic:	-53.3162

Bond Count [?]

All:	17
Single:	10
Double:	7
Rotors:	2
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	213.239
H-Bond Donors:	4
H-Bond Acceptors:	2
XLogP:	1.02
LogP (Chemaxon):	2.62

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