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Chemical ID: 4893537
Chemical ID:
4893537
Name [?]:
None
SMILES [?]:
CC(C)c1c2c(c3c4c(c(nc(n4)SC)N5CCN(CC5)C)sc3n1)CC(OC2)(C)C
InChi [?]:
InChI=1/C23H31N5OS2/c1-13(2)17-15-12-29-23(3,4)11-14(15)16-18-19(31-21(16)24-17)20(26-22(25-18)30-6)28-9-7-27(5)8-10-28/h13H,7-12H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,30,31,22,15,18,20,17,21,26,29,2,6,5,7,4,8,9,10,24,12,27,25,13,11,19,16,28,14,23/E:(1,2)(3,4)(7,8)(9,10)/rA:31nCCCCCCCCCCNCNSCNCCNCCCSCNCCOCCC/rB:s1;s2;s2;s4;d5;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s10;s16;s17;s18;s19;s16s20;s19;s9;d7s23;d4s24;s6;s26;s27;s5s28;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N5OS2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7257 |
Area: | 638.901 |
Solvation: | -3.24685 |
Coulombic: | -37.9362 |
Bond Count [?]
All: | 35 |
Single: | 29 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 457.657 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.47 |
LogP (Chemaxon): | 5.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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