Chemical ID: 3853734

COc1ccc2c(c1)c3c([nH]2)nc(nn3)SCC(=O)Nc4ccccc4C(=O)N
Chemical ID:
3853734
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1)c3c([nH]2)nc(nn3)SCC(=O)Nc4ccccc4C(=O)N
InChi [?]:
InChI=1/C19H16N6O3S/c1-28-10-6-7-14-12(8-10)16-18(22-14)23-19(25-24-16)29-9-15(26)21-13-5-3-2-4-11(13)17(20)27/h2-8H,9H2,1H3,(H2,20,27)(H,21,26)(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,22,4,5,8,17,3,26,7,21,6,18,9,27,10,13,29,20,11,12,15,14,19,28,2,16/rA:29nCOCCCCCCCCNNCNNSCCONCCCCCCCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6s10;d10;s12;d13;d9s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H16N6O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.731
Area:619.405
Solvation:-4.75415
Coulombic:-75.7449
Bond Count [?]
All:32
Single:21
Double:11
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:408.435
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:2.25
LogP (Chemaxon):2.35

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Descriptor Annotations

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