Chemical ID: 4836022

COc1ccc(cc1)n2c(=O)c3c4c(sc3nc2SCC(=O)Nc5ccc(cc5)F)CCCC4
Chemical ID:
4836022
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)n2c(=O)c3c4c(sc3nc2SCC(=O)Nc5ccc(cc5)F)CCCC4
InChi [?]:
InChI=1/C25H22FN3O3S2/c1-32-18-12-10-17(11-13-18)29-24(31)22-19-4-2-3-5-20(19)34-23(22)28-25(29)33-14-21(30)27-16-8-6-15(26)7-9-16/h6-13H,2-5,14H2,1H3,(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,33,32,34,31,26,28,25,29,5,7,4,8,20,27,24,6,3,13,14,21,12,16,10,18,30,23,17,9,22,11,2,19,15/E:(6,7)(8,9)(10,11)(12,13)/rA:34nCOCCCCCCNCOCCCSCNCSCCONCCCCCCFCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;d13;s14;d12s15;s16;s9d17;s18;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;s14;s31;s32;s13s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H22FN3O3S2
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:12.1766
Area:699.338
Solvation:-5.30685
Coulombic:-54.3261
Bond Count [?]
All:38
Single:27
Double:11
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:495.591
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.43
LogP (Chemaxon):5.41

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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