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Chemical ID: 6883317
Chemical ID:
6883317
Name [?]:
7-(4-methoxyphenyl)-4-(2-phenoxyethyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
COc1ccc(cc1)c2csc3c2c(=O)n(cn3)CCOc4ccccc4
InChi [?]:
InChI=1/C21H18N2O3S/c1-25-16-9-7-15(8-10-16)18-13-27-20-19(18)21(24)23(14-22-20)11-12-26-17-5-3-2-4-6-17/h2-10,13-14H,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,23,27,5,7,4,8,19,20,10,17,6,3,22,9,13,12,14,18,16,15,2,21,11/E:(3,4)(5,6)(7,8)(9,10)/rA:27nCOCCCCCCCCSCCCONCNCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O3S |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0089 |
Area: | 579.317 |
Solvation: | -4.47406 |
Coulombic: | -38.6506 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 378.445 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.69 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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