Chemical ID: 4506127

c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=O)S3)[N+](=O)[O-]
Chemical ID:
4506127
Name [?]:
5-[[5-(4-nitrophenyl)-2-furyl]methylene]thiazolidine-2,4-dione
SMILES [?]:
c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=O)S3)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H8N2O5S/c17-13-12(22-14(18)15-13)7-10-5-6-11(21-10)8-1-3-9(4-2-8)16(19)20/h1-7H,(H,15,17,18)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,9,8,12,6,3,10,7,13,14,17,16,20,15,18,21,22,11,19/E:(1,2)(3,4)(19,20)/CRV:16.5/rA:22nCCCCCCCCCCOCCCONCOSN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;w12;s13;d14;s14;s16;d17;s13s17;s3;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H8N2O5S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:3.12934
Area:494.015
Solvation:-9.22103
Coulombic:-48.197
Bond Count [?]
All:24
Single:15
Double:9
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:316.29
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:1.86
LogP (Chemaxon):2.18

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Descriptor Annotations

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