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Chemical ID: 6877128
Chemical ID:
6877128
Name [?]:
7-(4-ethoxyphenyl)-4-isobutyl-8-methyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
CCOc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)CC(C)C)C
InChi [?]:
InChI=1/C19H22N2O2S/c1-5-23-15-8-6-14(7-9-15)16-13(4)24-18-17(16)19(22)21(11-20-18)10-12(2)3/h6-9,11-12H,5,10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,22,23,24,2,6,8,5,9,20,18,21,11,7,4,10,14,13,15,19,17,16,3,12/E:(2,3)(6,7)(8,9)/rA:24nCCOCCCCCCCCSCCCONCNCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;s21;s21;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N2O2S |
All Atoms: | 46 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5212 |
Area: | 543.5 |
Solvation: | -3.06628 |
Coulombic: | -30.7755 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 342.456 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.31 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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