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Chemical ID: 6840849
Chemical ID:
6840849
Name [?]:
5-(2-ethoxyphenyl)-3-methylene-8-(2-thienyl)-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-4-carboxamide
SMILES [?]:
CCOc1ccccc1C2C(C(=C)Nc3n2nc(n3)c4cccs4)C(=O)N
InChi [?]:
InChI=1/C19H19N5O2S/c1-3-26-13-8-5-4-7-12(13)16-15(17(20)25)11(2)21-19-22-18(23-24(16)19)14-9-6-10-27-14/h4-10,15-16H,2-3H2,1H3,(H2,20,25)(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,13,2,7,6,22,8,5,21,23,12,9,4,20,11,10,25,18,15,27,14,19,17,16,26,3,24/rA:27cCCOCCCCCCCCCCNCNNCNCCCCSCON/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s10s15;s16;d17;d15s18;s18;d20;s21;d22;s20s23;s11;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N5O2S |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.0919 |
Area: | 573.912 |
Solvation: | -4.25592 |
Coulombic: | -58.2664 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.453 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.44 |
LogP (Chemaxon): | 1.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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