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Chemical ID: 7422764
Chemical ID:
7422764
Name [?]:
3-methylsulfanyl-7-(2,3,4-trimethoxyphenyl)-2,4,10-triazabicyclo[4.4.0]deca-2,11-diene-5,9-dione
SMILES [?]:
COc1ccc(c(c1OC)OC)C2CC(=O)Nc3c2c(=O)[nH]c(n3)SC
InChi [?]:
InChI=1/C17H19N3O5S/c1-23-10-6-5-8(13(24-2)14(10)25-3)9-7-11(21)18-15-12(9)16(22)20-17(19-15)26-4/h5-6,9H,7H2,1-4H3,(H2,18,19,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,12,10,26,5,4,14,6,13,3,15,19,7,8,18,20,23,17,24,22,16,21,2,11,9,25/rA:26cCOCCCCCCOCOCCCCONCCCONCNSC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s6;s13;s14;d15;s15;s17;s13d18;s19;d20;s20;s22;s18d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N3O5S |
All Atoms: | 45 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.1039 |
Area: | 544.112 |
Solvation: | -6.4989 |
Coulombic: | -67.3617 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 377.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | -0.05 |
LogP (Chemaxon): | 1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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