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Chemical ID: 6767075
Chemical ID:
6767075
Name [?]:
methyl 2-[(4-ethyl-7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-8-yl)carbonylamino]benzoate
SMILES [?]:
CCn1cnc2c(c1=O)c(c(s2)C(=O)Nc3ccccc3C(=O)OC)C
InChi [?]:
InChI=1/C18H17N3O4S/c1-4-21-9-19-16-13(17(21)23)10(2)14(26-16)15(22)20-12-8-6-5-7-11(12)18(24)25-3/h5-9H,4H2,1-3H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,26,25,2,19,18,20,17,4,10,21,16,7,11,13,6,8,22,5,15,3,14,9,23,24,12/rA:26nCCNCNCCCOCCSCONCCCCCCCOOCC/rB:s1;s2;s3;d4;s5;d6;s3s7;d8;s7;d10;s6s11;s11;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;d22;s22;s24;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N3O4S |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8977 |
Area: | 558.252 |
Solvation: | -3.05861 |
Coulombic: | -63.4912 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 371.411 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.68 |
LogP (Chemaxon): | 2.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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