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Chemical ID: 4878623
Chemical ID:
4878623
Name [?]:
None
SMILES [?]:
CC1(Cc2c(c(nc3c2c4c(s3)c(nc(n4)SC)NCCN(C)C)N5CCOCC5)CO1)C
InChi [?]:
InChI=1/C23H32N6O2S2/c1-23(2)12-14-15(13-31-23)20(29-8-10-30-11-9-29)27-21-16(14)17-18(33-21)19(24-6-7-28(3)4)26-22(25-17)32-5/h6-13H2,1-5H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,33,23,24,18,20,21,26,30,27,29,3,31,4,5,9,10,11,13,6,8,15,2,19,16,14,7,22,25,28,32,17,12/E:(1,2)(3,4)(8,9)(10,11)/rA:33nCCCCCCNCCCCSCNCNSCNCCNCCNCCOCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8s11;d11;s13;d14;d10s15;s15;s17;s13;s19;s20;s21;s22;s22;s6;s25;s26;s27;s28;s25s29;s5;s2s31;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H32N6O2S2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0896 |
Area: | 703.661 |
Solvation: | -4.50196 |
Coulombic: | -57.9549 |
Bond Count [?]
All: | 37 |
Single: | 31 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 488.671 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.79 |
LogP (Chemaxon): | 4.28 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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