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Chemical ID: 4160696
Chemical ID:
4160696
Name [?]:
N-(4-methoxyphenyl)-2-(5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-acetamide
SMILES [?]:
COc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)cc(s3)c4ccccc4
InChi [?]:
InChI=1/C21H17N3O3S/c1-27-16-9-7-15(8-10-16)23-19(25)12-24-13-22-20-17(21(24)26)11-18(28-20)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,24,28,5,7,4,8,20,12,14,23,6,3,17,21,10,16,18,15,9,13,11,19,2,22/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCOCCCCCCNCOCNCNCCCOCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1827 |
Area: | 606.086 |
Solvation: | -4.96944 |
Coulombic: | -50.3461 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 391.444 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.37 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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