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Chemical ID: 6834772
Chemical ID:
6834772
Name [?]:
2-(8-methyl-5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)butanoate
SMILES [?]:
CCC(C(=O)[O-])n1cnc2c(c1=O)c(c(s2)C)c3ccccc3
InChi [?]:
InChI=1/C17H16N2O3S/c1-3-12(17(21)22)19-9-18-15-14(16(19)20)13(10(2)23-15)11-7-5-4-6-8-11/h4-9,12H,3H2,1-2H3,(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,2,21,20,22,19,23,8,15,18,3,14,11,10,12,4,9,7,13,5,6,16/E:(5,6)(7,8)(21,22)/rA:23cCCCCOO-NCNCCCOCCSCCCCCCC/rB:s1;s2;s3;d4;s4;s3;s7;d8;s9;d10;s7s11;d12;s11;d14;s10s15;s15;s14;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N2O3S- |
All Atoms: | 38 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -29.4474 |
Area: | 500.426 |
Solvation: | -41.9581 |
Coulombic: | -24.9847 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 327.379 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.68 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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