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Chemical ID: 6840844
Chemical ID:
6840844
Name [?]:
5-(2-methoxyphenyl)-3-methylene-8-(2-thienyl)-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-4-carboxamide
SMILES [?]:
COc1ccccc1C2C(C(=C)Nc3n2nc(n3)c4cccs4)C(=O)N
InChi [?]:
InChI=1/C18H17N5O2S/c1-10-14(16(19)24)15(11-6-3-4-7-12(11)25-2)23-18(20-10)21-17(22-23)13-8-5-9-26-13/h3-9,14-15H,1H2,2H3,(H2,19,24)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:12,1,6,5,21,7,4,20,22,11,8,3,19,10,9,24,17,14,26,13,18,16,15,25,2,23/rA:26cCOCCCCCCCCCCNCNNCNCCCCSCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;s9s14;s15;d16;d14s17;s17;d19;s20;d21;s19s22;s10;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N5O2S |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.33168 |
Area: | 547.843 |
Solvation: | -4.36439 |
Coulombic: | -58.0143 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 367.426 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.02 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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