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Chemical ID: 6877076
Chemical ID:
6877076
Name [?]:
4-[2-(8-ethyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)acetyl]aminobenzoate
SMILES [?]:
CCc1cc2c(s1)ncn(c2=O)CC(=O)Nc3ccc(cc3)C(=O)[O-]
InChi [?]:
InChI=1/C17H15N3O4S/c1-2-12-7-13-15(25-12)18-9-20(16(13)22)8-14(21)19-11-5-3-10(4-6-11)17(23)24/h3-7,9H,2,8H2,1H3,(H,19,21)(H,23,24)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,19,21,18,22,4,13,9,20,17,3,5,14,6,11,23,8,16,10,15,12,24,25,7/E:(3,4)(5,6)(23,24)/rA:25nCCCCCCSNCNCOCCONCCCCCCCOO-/rB:s1;s2;d3;s4;d5;s3s6;s6;d8;s9;s5s10;d11;s10;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N3O4S- |
All Atoms: | 39 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.6617 |
Area: | 564.469 |
Solvation: | -45.7734 |
Coulombic: | -41.76 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.377 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.17 |
LogP (Chemaxon): | 2.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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