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Chemical ID: 6886598
Chemical ID:
6886598
Name [?]:
2-ethoxyethyl 2-[7-(4-methoxyphenyl)-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(cs2)c3ccc(cc3)OC
InChi [?]:
InChI=1/C20H22N2O5S/c1-4-26-9-10-27-20(24)13(2)22-12-21-18-17(19(22)23)16(11-28-18)14-5-7-15(25-3)8-6-14/h5-8,11-13H,4,9-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,10,28,2,22,26,23,25,4,5,19,12,9,21,24,18,15,14,16,7,13,11,17,8,27,3,6,20/E:(5,6)(7,8)/rA:28cCCOCCOCOCCNCNCCCOCCSCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s9;s11;d12;s13;d14;s11s15;d16;s15;d18;s14s19;s18;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O5S |
All Atoms: | 50 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.62458 |
Area: | 628.894 |
Solvation: | -6.09777 |
Coulombic: | -56.075 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 402.465 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.42 |
LogP (Chemaxon): | 2.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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