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Chemical ID: 5928052
Chemical ID:
5928052
Name [?]:
3-bromo-8-pentyl-N-tert-butyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
CCCCCc1c(n2cc(ccc2n1)Br)NC(C)(C)C
InChi [?]:
InChI=1/C16H24BrN3/c1-5-6-7-8-13-15(19-16(2,3)4)20-11-12(17)9-10-14(20)18-13/h9-11,19H,5-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,18,19,20,2,3,4,5,11,12,9,10,6,13,7,17,15,14,16,8/E:(2,3,4)/rA:20nCCCCCCCNCCCCCNBrNCCCC/rB:s1;s2;s3;s4;s5;d6;s7;s8;d9;s10;d11;s8s12;s6d13;s10;s7;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H24BrN3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8928 |
Area: | 487.392 |
Solvation: | -1.29203 |
Coulombic: | -24.6093 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 338.286 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.34 |
LogP (Chemaxon): | 4.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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