ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7656161

CCCCOc1ccc(cc1)C(=O)NCc2nnc(n2c3ccc(cc3)F)SCC

Chemical ID:

7656161

Name [?]:

None

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)NCc2nnc(n2c3ccc(cc3)F)SCC

InChi [?]:

InChI=1/C22H25FN4O2S/c1-3-5-14-29-19-12-6-16(7-13-19)21(28)24-15-20-25-26-22(30-4-2)27(20)18-10-8-17(23)9-11-18/h6-13H,3-5,14-15H2,1-2H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,30,2,29,3,8,10,23,25,22,26,7,11,4,15,9,24,21,6,16,12,19,27,14,17,18,20,13,5,28/E:(6,7)(8,9)(10,11)(12,13)/rA:30nCCCCOCCCCCCCONCCNNCNCCCCCCFSCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;d22;s23;d24;d21s25;s24;s19;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅FN₄O₂S
All Atoms:	55
Heavy Atoms:	30
Chiral Atoms:	None

ZAP Information [?]

Total:	12.9041
Area:	692.741
Solvation:	-4.41447
Coulombic:	-46.6567

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	11
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	6.58
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