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Chemical ID: 7428298
Chemical ID:
7428298
Name [?]:
7-(4-methoxyphenyl)-3-methylsulfanyl-2,4,10-triazabicyclo[4.4.0]deca-2,11-diene-5,9-dione
SMILES [?]:
COc1ccc(cc1)C2CC(=O)Nc3c2c(=O)[nH]c(n3)SC
InChi [?]:
InChI=1/C15H15N3O3S/c1-21-9-5-3-8(4-6-9)10-7-11(19)16-13-12(10)14(20)18-15(17-13)22-2/h3-6,10H,7H2,1-2H3,(H2,16,17,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,22,5,7,4,8,10,6,3,9,11,15,14,16,19,13,20,18,12,17,2,21/E:(3,4)(5,6)/rA:22cCOCCCCCCCCCONCCCONCNSC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s9d14;s15;d16;s16;s18;s14d19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15N3O3S |
All Atoms: | 37 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.81139 |
Area: | 482.926 |
Solvation: | -4.26176 |
Coulombic: | -52.6389 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 317.364 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.52 |
LogP (Chemaxon): | 2.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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