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Chemical ID: 3874009
Chemical ID:
3874009
Name [?]:
7-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino-6-thiabicyclo[3.3.0]octa-7,9-diene-8-carboxamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2c(c3c(s2)CCC3)C(=O)N)Cc4ccccc4
InChi [?]:
InChI=1/C21H23N5O2S2/c1-2-26-16(11-13-7-4-3-5-8-13)24-25-21(26)29-12-17(27)23-20-18(19(22)28)14-9-6-10-15(14)30-20/h3-5,7-8H,2,6,9-12H2,1H3,(H2,22,28)(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,2,28,27,29,19,26,30,20,18,24,9,25,15,16,4,10,14,21,13,7,23,12,5,6,3,11,22,8,17/E:(4,5)(7,8)/rA:30nCCNCNNCSCCONCCCCSCCCCONCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s16;s18;s15s19;s14;d21;s21;s4;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N5O2S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.653 |
Area: | 677.332 |
Solvation: | -4.28032 |
Coulombic: | -57.732 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 441.572 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 3.23 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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