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Chemical ID: 6835399
Chemical ID:
6835399
Name [?]:
7-amino-N-(3-methoxyphenyl)-3,5-dimethyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide
SMILES [?]:
Cc1cc(nc2c1c(c(s2)C(=O)Nc3cccc(c3)OC)N)C
InChi [?]:
InChI=1/C17H17N3O2S/c1-9-7-10(2)19-17-13(9)14(18)15(23-17)16(21)20-11-5-4-6-12(8-11)22-3/h4-8H,18H2,1-3H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,23,21,16,15,17,3,19,2,4,14,18,7,8,9,11,6,22,5,13,12,20,10/rA:23nCCCCNCCCCSCONCCCCCCOCNC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3O2S |
All Atoms: | 40 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.50814 |
Area: | 519.929 |
Solvation: | -3.49008 |
Coulombic: | -50.3713 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 327.402 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.8 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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