Chemical ID: 7422764

COc1ccc(c(c1OC)OC)C2CC(=O)Nc3c2c(=O)[nH]c(n3)SC
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

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Descriptor Annotations

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