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Chemical ID: 6707611
Chemical ID:
6707611
Name [?]:
p-tolyl 7-methyl-5-oxo-4-propyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate
SMILES [?]:
CCCn1cnc2c(c1=O)c(c(s2)C(=O)Oc3ccc(cc3)C)C
InChi [?]:
InChI=1/C18H18N2O3S/c1-4-9-20-10-19-16-14(17(20)21)12(3)15(24-16)18(22)23-13-7-5-11(2)6-8-13/h5-8,10H,4,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,24,2,19,21,18,22,3,5,20,11,17,8,12,7,9,14,6,4,10,15,16,13/E:(5,6)(7,8)/rA:24nCCCNCNCCCOCCSCOOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s4s8;d9;s8;d11;s7s12;s12;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1586 |
Area: | 542.633 |
Solvation: | -2.40722 |
Coulombic: | -42.5905 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 342.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.64 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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