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Chemical ID: 6840851
Chemical ID:
6840851
Name [?]:
3-methylene-5-(m-tolyl)-8-(2-thienyl)-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-4-carboxamide
SMILES [?]:
Cc1cccc(c1)C2C(C(=C)Nc3n2nc(n3)c4cccs4)C(=O)N
InChi [?]:
InChI=1/C18H17N5OS/c1-10-5-3-6-12(9-10)15-14(16(19)24)11(2)20-18-21-17(22-23(15)18)13-7-4-8-25-13/h3-9,14-15H,2H2,1H3,(H2,19,24)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,11,4,20,3,5,19,21,7,2,10,6,18,9,8,23,16,13,25,12,17,15,14,24,22/rA:25cCCCCCCCCCCCNCNNCNCCCCSCON/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s8s13;s14;d15;d13s16;s16;d18;s19;d20;s18s21;s9;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N5OS |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.6846 |
Area: | 540.528 |
Solvation: | -2.82864 |
Coulombic: | -51.8076 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 351.427 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.54 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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