Chemical ID: 6877076

CCc1cc2c(s1)ncn(c2=O)CC(=O)Nc3ccc(cc3)C(=O)[O-]
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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Descriptor Annotations

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