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Chemical ID: 6356511
Chemical ID:
6356511
Name [?]:
9-[3-(p-tolyl)prop-2-enoylamino]-8-thiabicyclo[5.3.0]deca-9,11-diene-10-carboxamide
SMILES [?]:
Cc1ccc(cc1)C=CC(=O)Nc2c(c3c(s2)CCCCC3)C(=O)N
InChi [?]:
InChI=1/C20H22N2O2S/c1-13-7-9-14(10-8-13)11-12-17(23)22-20-18(19(21)24)15-5-3-2-4-6-16(15)25-20/h7-12H,2-6H2,1H3,(H2,21,24)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,22,18,3,7,4,6,8,9,2,5,15,16,10,14,23,13,25,12,11,24,17/E:(7,8)(9,10)/rA:25nCCCCCCCCCCONCCCCSCCCCCCON/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;d10;s10;s12;d13;s14;d15;s13s16;s16;s18;s19;s20;s15s21;s14;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4279 |
Area: | 549.558 |
Solvation: | -3.31102 |
Coulombic: | -47.7665 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.467 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 3.31 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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