Chemical ID: 6711617

c1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)c4ccccc4
Chemical ID:
6711617
Name [?]:
4-phenacyl-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)c4ccccc4
InChi [?]:
InChI=1/C20H14N2O2S/c23-17(15-9-5-2-6-10-15)11-22-13-21-19-18(20(22)24)16(12-25-19)14-7-3-1-4-8-14/h1-10,12-13H,11H2
InChi Info:
AuxInfo=1/0/N:1,23,2,6,22,24,3,5,21,25,17,8,15,4,20,7,18,11,10,12,16,14,19,13,9/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCCCCCCCCSCCCONCNCCOCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H14N2O2S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:9.84793
Area:533.264
Solvation:-3.48368
Coulombic:-32.2961
Bond Count [?]
All:28
Single:17
Double:11
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:346.403
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.37
LogP (Chemaxon):3.71

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Descriptor Annotations

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