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Chemical ID: 5914890
Chemical ID:
5914890
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-N-sec-butyl-cyclopropanecarboxamide
SMILES [?]:
CCC(C)N(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)C3CC3
InChi [?]:
InChI=1/C25H34N2O4S/c1-5-18(2)27(25(29)20-9-10-20)17-24(28)26(16-21-7-6-14-32-21)13-12-19-8-11-22(30-3)23(15-19)31-4/h6-8,11,14-15,18,20H,5,9-10,12-13,16-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,4,21,19,2,25,24,13,31,32,14,11,10,26,17,22,6,3,12,30,23,15,16,7,28,9,5,8,29,20,18,27/E:(9,10)/rA:32cCCCCNCCONCCCCCCCCOCOCCCCCCSCOCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s5;d28;s28;s30;s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H34N2O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8286 |
Area: | 700.758 |
Solvation: | -6.69039 |
Coulombic: | -48.1575 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 458.615 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.82 |
LogP (Chemaxon): | 3.26 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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