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Chemical ID: 4546125
Chemical ID:
4546125
Name [?]:
None
SMILES [?]:
CCC(C)(C)C1CCc2c(sc3c2C(=NC(N3)c4ccccc4)O)C1
InChi [?]:
InChI=1/C21H26N2OS/c1-4-21(2,3)14-10-11-15-16(12-14)25-20-17(15)19(24)22-18(23-20)13-8-6-5-7-9-13/h5-9,14,18,23H,4,10-12H2,1-3H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,4,5,2,21,20,22,19,23,7,8,25,18,6,9,10,13,16,14,12,3,15,17,24,11/E:(2,3)(6,7)(8,9)/rA:25cCCCCCCCCCCSCCCNCNCCCCCCOC/rB:s1;s2;s3;s3;s3;s6;s7;s8;d9;s10;s11;s9d12;s13;d14;s15;s12s16;s16;s18;d19;s20;d21;d18s22;s14;s6s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N2OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.1386 |
Area: | 550.126 |
Solvation: | -1.61455 |
Coulombic: | -39.1816 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 354.51 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.47 |
LogP (Chemaxon): | 5.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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