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Chemical ID: 6305446
Chemical ID:
6305446
Name [?]:
14-(4-methylbenzoyl)amino-13-thiabicyclo[10.3.0]pentadeca-14,16-diene-15-carboxamide
SMILES [?]:
Cc1ccc(cc1)C(=O)Nc2c(c3c(s2)CCCCCCCCCC3)C(=O)N
InChi [?]:
InChI=1/C23H30N2O2S/c1-16-12-14-17(15-13-16)22(27)25-23-20(21(24)26)18-10-8-6-4-2-3-5-7-9-11-19(18)28-23/h12-15H,2-11H2,1H3,(H2,24,26)(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,19,23,18,24,17,25,16,3,7,4,6,2,5,13,14,12,26,8,11,28,10,27,9,15/E:(12,13)(14,15)/rA:28nCCCCCCCCONCCCCSCCCCCCCCCCCON/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s13s24;s12;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30N2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4129 |
Area: | 605.496 |
Solvation: | -2.72446 |
Coulombic: | -50.0283 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 398.563 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 5.88 |
LogP (Chemaxon): | 5.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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