Chemical ID: 4162441

Cc1cc(nc2c1c(c(s2)C(=O)Nc3ccccc3C(=O)OC)N)C
Chemical ID:
4162441
Name [?]:
methyl 2-[(7-amino-3,5-dimethyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-8-yl)carbonylamino]benzoate
SMILES [?]:
Cc1cc(nc2c1c(c(s2)C(=O)Nc3ccccc3C(=O)OC)N)C
InChi [?]:
InChI=1/C18H17N3O3S/c1-9-8-10(2)20-17-13(9)14(19)15(25-17)16(22)21-12-7-5-4-6-11(12)18(23)24-3/h4-8H,19H2,1-3H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,25,23,17,16,18,15,3,2,4,19,14,7,8,9,11,6,20,24,5,13,12,21,22,10/rA:25nCCCCNCCCCSCONCCCCCCCOOCNC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;d20;s20;s22;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17N3O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.8443
Area:542.471
Solvation:-2.71745
Coulombic:-63.5186
Bond Count [?]
All:27
Single:18
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:355.412
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:3.25
LogP (Chemaxon):3.71

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Descriptor Annotations

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