ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5787647

Chemical ID:

5787647

Name [?]:

4-phenyl-6-pyrrol-1-yl-1,3,5-triazin-2-amine

SMILES [?]:

c1ccc(cc1)c2nc(nc(n2)n3cccc3)N

InChi [?]:

InChI=1/C13H11N5/c14-12-15-11(10-6-2-1-3-7-10)16-13(17-12)18-8-4-5-9-18/h1-9H,(H2,14,15,16,17)

InChi Info:

AuxInfo=1/1/N:1,2,6,15,16,3,5,14,17,4,7,9,11,18,8,12,10,13/E:(2,3)(4,5)(6,7)(8,9)/rA:18nCCCCCCCNCNCNNCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;s13d16;s9;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁N₅
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.17486
Area:	424.525
Solvation:	-1.43826
Coulombic:	-43.6071

Bond Count [?]

All:	20
Single:	12
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	237.26
H-Bond Donors:	2
H-Bond Acceptors:	1
XLogP:	2.23
LogP (Chemaxon):	2.86

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value