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Chemical ID: 6898146
Chemical ID:
6898146
Name [?]:
4-[2-(4-methylphenoxy)ethyl]-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
Cc1ccc(cc1)OCCn2cnc3c(c2=O)cc(s3)c4ccccc4
InChi [?]:
InChI=1/C21H18N2O2S/c1-15-7-9-17(10-8-15)25-12-11-23-14-22-20-18(21(23)24)13-19(26-20)16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,25,22,26,3,7,4,6,10,9,18,12,2,21,5,15,19,14,16,13,11,17,8,20/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCCCCCCCOCCNCNCCCOCCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;d14;s11s15;d16;s15;d18;s14s19;s19;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O2S |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4485 |
Area: | 578.853 |
Solvation: | -3.02279 |
Coulombic: | -32.5648 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 362.446 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.88 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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