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Chemical ID: 6305768
Chemical ID:
6305768
Name [?]:
14-(2-methoxybenzoyl)amino-13-thiabicyclo[10.3.0]pentadeca-14,16-diene-15-carboxamide
SMILES [?]:
COc1ccccc1C(=O)Nc2c(c3c(s2)CCCCCCCCCC3)C(=O)N
InChi [?]:
InChI=1/C23H30N2O3S/c1-28-18-14-11-10-12-16(18)22(27)25-23-20(21(24)26)17-13-8-6-4-2-3-5-7-9-15-19(17)29-23/h10-12,14H,2-9,13,15H2,1H3,(H2,24,26)(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,20,24,19,25,18,6,5,7,26,4,17,8,14,3,15,13,27,9,12,29,11,28,10,2,16/rA:29nCOCCCCCCCONCCCCSCCCCCCCCCCCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;s18;s19;s20;s21;s22;s23;s24;s14s25;s13;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30N2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4948 |
Area: | 613.534 |
Solvation: | -4.84356 |
Coulombic: | -55.4037 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 414.562 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 5.36 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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