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Chemical ID: 7467685
Chemical ID:
7467685
Name [?]:
4-[2-(3-nitrophenyl)-2-oxo-ethyl]-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
c1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)c4cccc(c4)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H13N3O4S/c24-17(14-7-4-8-15(9-14)23(26)27)10-22-12-21-19-18(20(22)25)16(11-28-19)13-5-2-1-3-6-13/h1-9,11-12H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,22,3,5,21,23,25,17,8,15,4,20,24,7,18,11,10,12,16,14,26,19,13,27,28,9/E:(2,3)(5,6)(26,27)/CRV:23.5/rA:28nCCCCCCCCSCCCONCNCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s14;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13N3O4S |
All Atoms: | 41 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.99608 |
Area: | 583.893 |
Solvation: | -9.60126 |
Coulombic: | -41.6484 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 391.401 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.14 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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