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Chemical ID: 5459503
Chemical ID:
5459503
Name [?]:
2-phenoxy-8-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraene
SMILES [?]:
c1ccc(cc1)c2cc3c(ncnc3s2)Oc4ccccc4
InChi [?]:
InChI=1/C18H12N2OS/c1-3-7-13(8-4-1)16-11-15-17(19-12-20-18(15)22-16)21-14-9-5-2-6-10-14/h1-12H
InChi Info:
AuxInfo=1/0/N:1,20,2,6,19,21,3,5,18,22,8,12,4,17,9,7,10,14,11,13,16,15/E:(3,4)(5,6)(7,8)(9,10)/rA:22nCCCCCCCCCCNCNCSOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s10;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12N2OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5514 |
Area: | 494.747 |
Solvation: | -1.81726 |
Coulombic: | -23.1834 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 304.367 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.33 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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