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Chemical ID: 6884003
Chemical ID:
6884003
Name [?]:
2-ethoxyethyl 2-[7-(3,4-dimethylphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
CCOCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(c(c3)C)C
InChi [?]:
InChI=1/C22H26N2O4S/c1-6-27-9-10-28-22(26)15(4)24-12-23-20-19(21(24)25)18(16(5)29-20)17-8-7-13(2)14(3)11-17/h7-8,11-12,15H,6,9-10H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,29,28,10,21,2,24,23,4,5,27,12,25,26,9,19,22,18,15,14,16,7,13,11,17,8,3,6,20/rA:29cCCOCCOCOCCNCNCCCOCCSCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s9;s11;d12;s13;d14;s11s15;d16;s15;d18;s14s19;s19;s18;s22;d23;s24;d25;d22s26;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N2O4S |
All Atoms: | 55 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6023 |
Area: | 652.494 |
Solvation: | -4.71002 |
Coulombic: | -49.3956 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 414.519 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.23 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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