ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7274225

Chemical ID:

7274225

Name [?]:

1-[4-(4-fluorophenyl)thiazol-2-yl]pyrrolidin-2-one

SMILES [?]:

c1cc(ccc1c2csc(n2)N3CCCC3=O)F

InChi [?]:

InChI=1/C13H11FN2OS/c14-10-5-3-9(4-6-10)11-8-18-13(15-11)16-7-1-2-12(16)17/h3-6,8H,1-2,7H2

InChi Info:

AuxInfo=1/0/N:14,15,1,5,2,4,13,8,6,3,7,16,10,18,11,12,17,9/E:(3,4)(5,6)/rA:18nCCCCCCCCSCNNCCCCOF/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;s13;s14;s12s15;d16;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁FN₂OS
All Atoms:	29
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	6.99954
Area:	424.605
Solvation:	-3.6156
Coulombic:	-24.9234

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	262.304
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.39
LogP (Chemaxon):	2.77

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