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Chemical ID: 6750896
Chemical ID:
6750896
Name [?]:
2-(4-bromophenyl)-4-methylene-8-(2-thienyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)c3cccs3)N1)c4ccc(cc4)Br)C(=O)N
InChi [?]:
InChI=1/C17H14BrN5OS/c1-9-13(15(19)24)14(10-4-6-11(18)7-5-10)23-17(20-9)21-16(22-23)12-3-2-8-25-12/h2-8,13-14H,1H2,(H2,19,24)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,12,11,17,21,18,20,13,2,16,19,10,3,4,23,8,6,22,25,15,7,9,5,24,14/E:(4,5)(6,7)/rA:25cCCCCNCNCNCCCCSNCCCCCCBrCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;d10;s11;d12;s10s13;s2s6;s4;s16;d17;s18;d19;d16s20;s19;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14BrN5OS |
All Atoms: | 39 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.983 |
Area: | 547.878 |
Solvation: | -2.71391 |
Coulombic: | -51.9065 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 416.296 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.9 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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