Chemical ID: 4091162

c1ccc2c(c1)cc(c(=O)o2)C3=Nc4ccccc4SC(C3)c5ccc(cc5)[N+](=O)[O-]
Chemical ID:
4091162
Name [?]:
3-[5-(4-nitrophenyl)-6-thia-2-azabicyclo[5.4.0]undeca-2,8,10,12-tetraen-3-yl]chromen-2-one
SMILES [?]:
c1ccc2c(c1)cc(c(=O)o2)C3=Nc4ccccc4SC(C3)c5ccc(cc5)[N+](=O)[O-]
InChi [?]:
InChI=1/C24H16N2O4S/c27-24-18(13-16-5-1-3-7-21(16)30-24)20-14-23(15-9-11-17(12-10-15)26(28)29)31-22-8-4-2-6-19(22)25-20/h1-13,23H,14H2
InChi Info:
AuxInfo=1/0/N:1,16,2,17,6,15,3,18,24,28,25,27,7,22,23,5,26,8,14,12,4,19,21,9,13,29,10,30,31,11,20/E:(9,10)(11,12)(28,29)/CRV:26.5/rA:31cCCCCCCCCCOOCNCCCCCCSCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s4s9;s8;d12;s13;s14;d15;s16;d17;d14s18;s19;s20;s12s21;s21;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H16N2O4S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:6.87352
Area:623.779
Solvation:-8.72096
Coulombic:-39.0438
Bond Count [?]
All:35
Single:22
Double:13
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:428.461
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.64
LogP (Chemaxon):6.08

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue