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Chemical ID: 4091162
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
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Experimental Annotations
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Descriptor Annotations
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