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Chemical ID: 6886597
Chemical ID:
6886597
Name [?]:
benzyl 2-[7-(4-methoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
CC(C(=O)OCc1ccccc1)n2cnc3c(c2=O)c(cs3)c4ccc(cc4)OC
InChi [?]:
InChI=1/C23H20N2O4S/c1-15(23(27)29-12-16-6-4-3-5-7-16)25-14-24-21-20(22(25)26)19(13-30-21)17-8-10-18(28-2)11-9-17/h3-11,13-15H,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,10,9,11,8,12,24,28,25,27,6,21,14,2,7,23,26,20,17,16,18,3,15,13,19,4,29,5,22/E:(4,5)(6,7)(8,9)(10,11)/rA:30cCCCOOCCCCCCCNCNCCCOCCSCCCCCCOC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s2;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s20;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N2O4S |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5091 |
Area: | 640.228 |
Solvation: | -4.49655 |
Coulombic: | -50.7348 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 420.482 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.9 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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