ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7219778

Cn1cc(cn1)S(=O)(=O)N2CC[NH+](CC2)Cc3ccccc3F

Chemical ID:

7219778

Name [?]:

1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3,5,6-tetrahydropyrazine

SMILES [?]:

Cn1cc(cn1)S(=O)(=O)N2CC[NH+](CC2)Cc3ccccc3F

InChi [?]:

InChI=1/C15H19FN4O2S/c1-18-12-14(10-17-18)23(21,22)20-8-6-19(7-9-20)11-13-4-2-3-5-15(13)16/h2-5,10,12H,6-9,11H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,19,20,18,21,12,14,11,15,5,16,3,17,4,22,23,6,2,13,10,8,9,7/E:(6,7)(8,9)(21,22)/CRV:23.6/rA:23nCNCCCNSOONCCN+CCCCCCCCCF/rB:s1;s2;d3;s4;s2d5;s4;d7;d7;s7;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₀FN₄O₂S+
All Atoms:	43
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	-20.7886
Area:	511.54
Solvation:	-33.5771
Coulombic:	16.5921

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	339.409
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.12
LogP (Chemaxon):	1.16

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