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Chemical ID: 6262590
Chemical ID:
6262590
Name [?]:
9-(3-phenylprop-2-enoylamino)-8-thiabicyclo[5.3.0]deca-9,11-diene-10-carboxamide
SMILES [?]:
c1ccc(cc1)C=CC(=O)Nc2c(c3c(s2)CCCCC3)C(=O)N
InChi [?]:
InChI=1/C19H20N2O2S/c20-18(23)17-14-9-5-2-6-10-15(14)24-19(17)21-16(22)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H2,20,23)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,19,2,6,20,18,3,5,21,17,7,8,4,14,15,9,13,22,12,24,11,10,23,16/E:(3,4)(7,8)/rA:24nCCCCCCCCCONCCCCSCCCCCCON/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;s18;s19;s14s20;s13;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.91295 |
Area: | 529.154 |
Solvation: | -3.31589 |
Coulombic: | -47.9962 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 340.44 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.87 |
LogP (Chemaxon): | 3.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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