ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7667792

Chemical ID:

7667792

Name [?]:

None

SMILES [?]:

COc1ccc2c(c1)sc(n2)Nc3ccc(cc3)F

InChi [?]:

InChI=1/C14H11FN2OS/c1-18-11-6-7-12-13(8-11)19-14(17-12)16-10-4-2-9(15)3-5-10/h2-8H,1H3,(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,15,17,14,18,4,5,8,16,13,3,6,7,10,19,12,11,2,9/E:(2,3)(4,5)/rA:19nCOCCCCCCSCNNCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6d10;s10;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁FN₂OS
All Atoms:	30
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	7.78988
Area:	442.399
Solvation:	-3.27009
Coulombic:	-29.1312

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.22
LogP (Chemaxon):	None

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