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Chemical ID: 6835766
Chemical ID:
6835766
Name [?]:
4-(2-phenoxyethyl)-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
c1ccc(cc1)c2csc3c2c(=O)n(cn3)CCOc4ccccc4
InChi [?]:
InChI=1/C20H16N2O2S/c23-20-18-17(15-7-3-1-4-8-15)13-25-19(18)21-14-22(20)11-12-24-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2
InChi Info:
AuxInfo=1/0/N:1,23,2,6,22,24,3,5,21,25,17,18,8,15,4,20,7,11,10,12,16,14,13,19,9/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCCCCCCCCSCCCONCNCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s14;s17;s18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N2O2S |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4246 |
Area: | 539.947 |
Solvation: | -3.07406 |
Coulombic: | -32.4941 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 348.419 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.77 |
LogP (Chemaxon): | 4.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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