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Chemical ID: 4286350
Chemical ID:
4286350
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1)n2c(=S)c-3c(s2)C(N(c4c3cc(cc4)C)Cc5ccccc5)(C)C
InChi [?]:
InChI=1/C28H28N2OS2/c1-5-31-22-14-12-21(13-15-22)30-27(32)25-23-17-19(2)11-16-24(23)29(28(3,4)26(25)33-30)18-20-9-7-6-8-10-20/h6-17H,5,18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,32,33,2,29,28,30,27,31,22,6,8,5,9,23,20,25,21,26,7,4,19,18,13,14,11,16,17,10,3,12,15/E:(3,4)(7,8)(9,10)(12,13)(14,15)/rA:33cCCOCCCCCCNCSCCSCNCCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;d13;s10s14;s14;s16;s17;s13s18;d19;s20;d21;d18s22;s21;s17;s25;s26;d27;s28;d29;d26s30;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28N2OS2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.7733 |
Area: | 666.486 |
Solvation: | -2.88888 |
Coulombic: | -23.0034 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 472.667 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.6 |
LogP (Chemaxon): | 7.13 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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