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Chemical ID: 7746084
Chemical ID:
7746084
Name [?]:
None
SMILES [?]:
CCSc1nc(c2c(n1)NC3=C(C2c4ccc(cc4)OC)C(=O)CC(C3)(C)C)N
InChi [?]:
InChI=1/C22H26N4O2S/c1-5-29-21-25-19(23)18-16(12-6-8-13(28-4)9-7-12)17-14(24-20(18)26-21)10-22(2,3)11-15(17)27/h6-9,16H,5,10-11H2,1-4H3,(H3,23,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,27,28,21,2,15,19,16,18,26,24,14,17,11,22,13,12,7,6,8,4,25,29,10,5,9,23,20,3/E:(2,3)(6,7)(8,9)/rA:29cCCSCNCCCNNCCCCCCCCCOCCOCCCCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s7s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s12;d22;s22;s24;s11s25;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N4O2S |
All Atoms: | 55 |
Heavy Atoms: | 29 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.7599 |
Area: | 585.424 |
Solvation: | -3.87573 |
Coulombic: | -55.1337 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 4 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.02 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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