Chemical ID: 4805988

COc1ccc2c(c1)c(c[nH]2)C=NNc3c4c5c(sc4ncn3)CCCC5
Chemical ID:
4805988
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1)c(c[nH]2)C=NNc3c4c5c(sc4ncn3)CCCC5
InChi [?]:
InChI=1/C20H19N5OS/c1-26-13-6-7-16-15(8-13)12(9-21-16)10-24-25-19-18-14-4-2-3-5-17(14)27-20(18)23-11-22-19/h6-11,21H,2-5H2,1H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,24,4,5,8,10,12,22,9,3,17,7,6,18,16,15,20,11,23,21,13,14,2,19/rA:27nCOCCCCCCCCNCNNCCCCSCNCNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s9;w12;s13;s14;s15;s16;d17;s18;d16s19;s20;d21;d15s22;s18;s24;s25;s17s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19N5OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.0006
Area:556.752
Solvation:-3.91821
Coulombic:-38.0692
Bond Count [?]
All:31
Single:22
Double:9
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:377.464
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.0
LogP (Chemaxon):4.82

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Descriptor Annotations

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