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Chemical ID: 3855612
Chemical ID:
3855612
Name [?]:
6-(4-methoxyphenyl)-8,9-dimethyl-2-(morpholinocarbonylmethyl)-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-trien-3-one
SMILES [?]:
Cc1c(sc2c1C(=NCC(=O)N2CC(=O)N3CCOCC3)c4ccc(cc4)OC)C
InChi [?]:
InChI=1/C22H25N3O4S/c1-14-15(2)30-22-20(14)21(16-4-6-17(28-3)7-5-16)23-12-18(26)25(22)13-19(27)24-8-10-29-11-9-24/h4-7H,8-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,29,23,27,24,26,17,21,18,20,9,13,2,3,22,25,10,14,6,7,5,8,16,12,11,15,28,19,4/E:(4,5)(6,7)(8,9)(10,11)/rA:30nCCCSCCCNCCONCCONCCOCCCCCCCCOCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s8;s9;d10;s5s10;s12;s13;d14;s14;s16;s17;s18;s19;s16s20;s7;s22;d23;s24;d25;d22s26;s25;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.97453 |
Area: | 616.974 |
Solvation: | -6.44983 |
Coulombic: | -53.0921 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 427.518 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 0.47 |
LogP (Chemaxon): | 1.12 |
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
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