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Chemical ID: 4406302
Chemical ID:
4406302
Name [?]:
methyl 2-[7-(4-methoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
CC(C(=O)OC)n1cnc2c(c1=O)c(cs2)c3ccc(cc3)OC
InChi [?]:
InChI=1/C17H16N2O4S/c1-10(17(21)23-3)19-9-18-15-14(16(19)20)13(8-24-15)11-4-6-12(22-2)7-5-11/h4-10H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,6,18,22,19,21,15,8,2,17,20,14,11,10,12,3,9,7,13,4,23,5,16/E:(4,5)(6,7)/rA:24cCCCOOCNCNCCCOCCSCCCCCCOC/rB:s1;s2;d3;s3;s5;s2;s7;d8;s9;d10;s7s11;d12;s11;d14;s10s15;s14;s17;d18;s19;d20;d17s21;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.97373 |
Area: | 528.386 |
Solvation: | -4.23591 |
Coulombic: | -48.5582 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 344.386 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.19 |
LogP (Chemaxon): | 2.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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