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Chemical ID: 6886422
Chemical ID:
6886422
Name [?]:
2-(3-methyl-5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)propanoate
SMILES [?]:
Cc1nc2c(cc(s2)c3ccccc3)c(=O)n1C(C)C(=O)[O-]
InChi [?]:
InChI=1/C16H14N2O3S/c1-9(16(20)21)18-10(2)17-14-12(15(18)19)8-13(22-14)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:19,1,12,11,13,10,14,6,18,2,9,5,7,4,15,20,3,17,16,21,22,8/E:(4,5)(6,7)(20,21)/rA:22cCCNCCCCSCCCCCCCONCCCOO-/rB:s1;d2;s3;d4;s5;d6;s4s7;s7;s9;d10;s11;d12;d9s13;s5;d15;s2s15;s17;s18;s18;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N2O3S- |
All Atoms: | 35 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -32.1982 |
Area: | 488.395 |
Solvation: | -44.4081 |
Coulombic: | -20.0983 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 313.352 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.38 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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