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Chemical ID: 4157398
Chemical ID:
4157398
Name [?]:
2-[7-(4-methoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-phenyl-acetamide
SMILES [?]:
COc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccccc4
InChi [?]:
InChI=1/C21H17N3O3S/c1-27-16-9-7-14(8-10-16)17-12-28-20-19(17)21(26)24(13-22-20)11-18(25)23-15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,24,28,5,7,4,8,19,10,17,6,23,3,9,20,13,12,14,18,22,16,21,15,2,11/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCOCCCCCCCCSCCCONCNCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.6202 |
Area: | 590.339 |
Solvation: | -5.13828 |
Coulombic: | -49.9853 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 391.444 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.7 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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