Chemical ID: 7428298

COc1ccc(cc1)C2CC(=O)Nc3c2c(=O)[nH]c(n3)SC
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

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Descriptor Annotations

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