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Chemical ID: 5808326
Chemical ID:
5808326
Name [?]:
None
SMILES [?]:
CC(C)(C)CC(C)(C)NC(=O)CSc1nc2c(c3ccccc3n2Cc4ccccc4)nn1
InChi [?]:
InChI=1/C26H31N5OS/c1-25(2,3)17-26(4,5)28-21(32)16-33-24-27-23-22(29-30-24)19-13-9-10-14-20(19)31(23)15-18-11-7-6-8-12-18/h6-14H,15-17H2,1-5H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,8,29,28,30,20,21,27,31,19,22,25,12,5,26,18,23,10,17,16,14,2,6,15,9,32,33,24,11,13/E:(1,2,3)(4,5)(7,8)(11,12)/rA:33nCCCCCCCCNCOCSCNCCCCCCCCNCCCCCCCNN/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s10;s12;s13;s14;d15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s24;s25;s26;d27;s28;d29;d26s30;d17;d14s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N5OS |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.7252 |
Area: | 696.635 |
Solvation: | -2.69064 |
Coulombic: | -42.4835 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 461.623 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.8 |
LogP (Chemaxon): | 5.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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