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Chemical ID: 5669198
Chemical ID:
5669198
Name [?]:
2-[[4-(4-chlorophenyl)-7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-3-yl]sulfanyl]-N-(2-nitrophenyl)-acetamide
SMILES [?]:
Cc1c(sc2c1c(=O)n(c(n2)SCC(=O)Nc3ccccc3N(=O)=O)c4ccc(cc4)Cl)C
InChi [?]:
InChI=1/C22H17ClN4O4S2/c1-12-13(2)33-20-19(12)21(29)26(15-9-7-14(23)8-10-15)22(25-20)32-11-18(28)24-16-5-3-4-6-17(16)27(30)31/h3-10H,11H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,33,19,20,18,21,28,30,27,31,13,2,3,29,26,17,22,14,6,5,7,10,32,16,11,9,23,15,8,24,25,12,4/E:(7,8)(9,10)(30,31)/CRV:27.5/rA:33nCCCSCCCONCNSCCONCCCCCCNOOCCCCCCClC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s10;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;d23;d23;s9;s26;d27;s28;d29;d26s30;s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17ClN4O4S2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.515 |
Area: | 708.302 |
Solvation: | -7.19255 |
Coulombic: | -58.2619 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 500.98 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.13 |
LogP (Chemaxon): | 5.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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