ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7597240

Chemical ID:

7597240

Name [?]:

None

SMILES [?]:

CCN1CCc2c(c3c([nH]2)cc(c4c3c(cs4)C)F)C1

InChi [?]:

InChI=1/C16H17FN2S/c1-3-19-5-4-12-10(7-19)15-13(18-12)6-11(17)16-14(15)9(2)8-20-16/h6,8,18H,3-5,7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,2,5,4,11,20,16,15,7,12,6,9,14,8,13,19,10,3,17/rA:20cCCNCCCCCCNCCCCCCSCFC/rB:s1;s2;s3;s4;s5;d6;s7;s8;s6s9;d9;s11;d12;d8s13;s14;d15;s13s16;s15;s12;s3s7;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₇FN₂S
All Atoms:	37
Heavy Atoms:	20
Chiral Atoms:	None

ZAP Information [?]

Total:	8.5859
Area:	432.984
Solvation:	-2.2387
Coulombic:	-19.6207

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	1
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.2
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

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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