ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7453046

Chemical ID:

7453046

Name [?]:

4-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylammonium

SMILES [?]:

c1ccc(c(c1)CSc2nnc(o2)CCCC[NH3+])F

InChi [?]:

InChI=1/C13H16FN3OS/c14-11-6-2-1-5-10(11)9-19-13-17-16-12(18-13)7-3-4-8-15/h1-2,5-6H,3-4,7-9,15H2/p+1

InChi Info:

AuxInfo=1/1/N:1,2,15,16,6,3,14,17,7,5,4,12,9,19,18,11,10,13,8/rA:19nCCCCCCCSCNNCOCCCCN+F/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;s9s12;s12;s14;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇FN₃OS+
All Atoms:	36
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	-29.752
Area:	495.491
Solvation:	-42.1393
Coulombic:	23.5989

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	282.358
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.3
LogP (Chemaxon):	2.19

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