Chemical ID: 4157379

CC(=O)Cn1cnc2c(c1=O)c(cs2)c3cccc(c3)[N+](=O)[O-]
Chemical ID:
4157379
Name [?]:
4-acetonyl-7-(3-nitrophenyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
CC(=O)Cn1cnc2c(c1=O)c(cs2)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H11N3O4S/c1-9(19)6-17-8-16-14-13(15(17)20)12(7-23-14)10-3-2-4-11(5-10)18(21)22/h2-5,7-8H,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,20,4,13,6,2,15,19,12,9,8,10,7,5,21,3,11,22,23,14/E:(21,22)/CRV:18.5/rA:23nCCOCNCNCCCOCCSCCCCCCN+OO-/rB:s1;d2;s2;s4;s5;d6;s7;d8;s5s9;d10;s9;d12;s8s13;s12;s15;d16;s17;d18;d15s19;s19;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H11N3O4S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:3.85831
Area:501.706
Solvation:-8.68435
Coulombic:-39.9603
Bond Count [?]
All:25
Single:16
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:329.332
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.46
LogP (Chemaxon):2.69

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Descriptor Annotations

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