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Chemical ID: 3887505
Chemical ID:
3887505
Name [?]:
N-(2,6-dimethylphenyl)-2-[6-(4-methoxyphenyl)-8,9-dimethyl-3-oxo-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-trien-2-yl]-acetamide
SMILES [?]:
Cc1cccc(c1NC(=O)CN2c3c(c(c(s3)C)C)C(=NCC2=O)c4ccc(cc4)OC)C
InChi [?]:
InChI=1/C26H27N3O3S/c1-15-7-6-8-16(2)24(15)28-21(30)14-29-22(31)13-27-25(19-9-11-20(32-5)12-10-19)23-17(3)18(4)33-26(23)29/h6-12H,13-14H2,1-5H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,33,19,18,32,4,3,5,26,30,27,29,22,11,2,6,15,16,25,28,9,23,14,7,20,13,21,8,12,10,24,31,17/E:(1,2)(7,8)(9,10)(11,12)(15,16)/rA:33nCCCCCCCNCOCNCCCCSCCCNCCOCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s16;s15;s14;d20;s21;s12s22;d23;s20;s25;d26;s27;d28;d25s29;s28;s31;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27N3O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1455 |
Area: | 658.275 |
Solvation: | -5.3114 |
Coulombic: | -50.3237 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 461.577 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.74 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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