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Chemical ID: 6883314
Chemical ID:
6883314
Name [?]:
4-(2-phenoxyethyl)-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)CCOc4ccccc4
InChi [?]:
InChI=1/C21H18N2O2S/c1-15-7-9-16(10-8-15)18-13-26-20-19(18)21(24)23(14-22-20)11-12-25-17-5-3-2-4-6-17/h2-10,13-14H,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,25,22,26,3,7,4,6,18,19,9,16,2,5,21,8,12,11,13,17,15,14,20,10/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCCCCCCCCCSCCCONCNCCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O2S |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9858 |
Area: | 563.08 |
Solvation: | -3.0912 |
Coulombic: | -32.2348 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 362.446 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.21 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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