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Chemical ID: 6025341
Chemical ID:
6025341
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3-bromo-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C)C(=O)c3cccc(c3)Br
InChi [?]:
InChI=1/C25H27BrN2O2S/c1-3-13-27(25(30)21-10-7-11-22(26)15-21)18-24(29)28(16-20-8-5-4-6-9-20)17-23-19(2)12-14-31-23/h4-12,14-15H,3,13,16-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,13,12,14,27,11,15,26,28,19,3,20,30,9,16,5,18,10,25,29,17,6,23,31,4,8,7,24,21/E:(5,6)(8,9)/rA:31nCCCNCCONCCCCCCCCCCCCSCCOCCCCCCBr/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s8;s16;d17;s18;d19;s17s20;s18;s4;d23;s23;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27BrN2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9049 |
Area: | 647.068 |
Solvation: | -3.27181 |
Coulombic: | -37.7374 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 499.464 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.09 |
LogP (Chemaxon): | 5.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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