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Chemical ID: 4891877

CCOc1ccc(cc1)n2c(=O)c3c4c(sc3nc2SCc5ccc(cc5)F)CN(CC4)C

Chemical ID:

4891877

Name [?]:

None

SMILES [?]:

CCOc1ccc(cc1)n2c(=O)c3c4c(sc3nc2SCc5ccc(cc5)F)CN(CC4)C

InChi [?]:

InChI=1/C25H24FN3O2S2/c1-3-31-19-10-8-18(9-11-19)29-24(30)22-20-12-13-28(2)14-21(20)33-23(22)27-25(29)32-15-16-4-6-17(26)7-5-16/h4-11H,3,12-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,33,2,23,27,24,26,6,8,5,9,32,31,29,21,22,25,7,4,14,15,13,17,11,19,28,18,30,10,12,3,20,16/E:(4,5)(6,7)(8,9)(10,11)/rA:33cCCOCCCCCCNCOCCCSCNCSCCCCCCCFCNCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;d14;s15;d13s16;s17;s10d18;s19;s20;s21;s22;d23;s24;d25;d22s26;s25;s15;s29;s30;s14s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄FN₃O₂S₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	12.9504
Area:	694.335
Solvation:	-4.40799
Coulombic:	-40.6653

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	481.607
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.59
LogP (Chemaxon):	5.45

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

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Chemical Mix	Source	External ID	Descriptor	Value