Chemical ID: 6767075

CCn1cnc2c(c1=O)c(c(s2)C(=O)Nc3ccccc3C(=O)OC)C
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue