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Chemical ID: 6387367
Chemical ID:
6387367
Name [?]:
9-[3-(4-isopropylphenyl)prop-2-enoylamino]-8-thiabicyclo[5.3.0]deca-9,11-diene-10-carboxamide
SMILES [?]:
CC(C)c1ccc(cc1)C=CC(=O)Nc2c(c3c(s2)CCCCC3)C(=O)N
InChi [?]:
InChI=1/C22H26N2O2S/c1-14(2)16-11-8-15(9-12-16)10-13-19(25)24-22-20(21(23)26)17-6-4-3-5-7-18(17)27-22/h8-14H,3-7H2,1-2H3,(H2,23,26)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,22,23,21,24,20,6,8,10,5,9,11,2,7,4,17,18,12,16,25,15,27,14,13,26,19/E:(1,2)(8,9)(11,12)/rA:27nCCCCCCCCCCCCONCCCCSCCCCCCON/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;s21;s22;s17s23;s16;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.52 |
Area: | 592.868 |
Solvation: | -3.30167 |
Coulombic: | -48.4093 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 382.52 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 4.27 |
LogP (Chemaxon): | 5.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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