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Chemical ID: 7294254
Chemical ID:
7294254
Name [?]:
3,5-dimethoxy-N-(4-methyl-7-thia-4,9-diazabicyclo[4.3.0]nona-8,10-dien-8-yl)-benzamide
SMILES [?]:
CN1CCc2c(sc(n2)NC(=O)c3cc(cc(c3)OC)OC)C1
InChi [?]:
InChI=1/C16H19N3O3S/c1-19-5-4-13-14(9-19)23-16(17-13)18-15(20)10-6-11(21-2)8-12(7-10)22-3/h6-8H,4-5,9H2,1-3H3,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,20,22,4,3,18,14,16,23,13,17,15,5,6,11,8,9,10,2,12,19,21,7/E:(2,3)(6,7)(11,12)(21,22)/rA:23cCNCCCCSCNNCOCCCCCCOCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s8;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s15;s21;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19N3O3S |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.05331 |
Area: | 524.56 |
Solvation: | -5.06068 |
Coulombic: | -44.4211 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 333.406 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.94 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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