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Chemical ID: 6835767
Chemical ID:
6835767
Name [?]:
3-(2-phenoxyethyl)-8-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one
SMILES [?]:
c1ccc(cc1)c2cc3c(s2)ncn(c3=O)CCOc4ccccc4
InChi [?]:
InChI=1/C20H16N2O2S/c23-20-17-13-18(15-7-3-1-4-8-15)25-19(17)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:1,23,2,6,22,24,3,5,21,25,17,18,8,13,4,20,9,7,10,15,12,14,16,19,11/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCCCCCCCCCCSNCNCOCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s10;d12;s13;s9s14;d15;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: | 9.90332 |
Area: | 555.616 |
Solvation: | -3.98707 |
Coulombic: | -31.4742 |
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: | 3.44 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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