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Chemical ID: 4162441
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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