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Chemical ID: 5928058
Chemical ID:
5928058
Name [?]:
3-bromo-8-(m-tolyl)-N-tert-butyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1cccc(c1)c2c(n3cc(ccc3n2)Br)NC(C)(C)C
InChi [?]:
InChI=1/C18H20BrN3/c1-12-6-5-7-13(10-12)16-17(21-18(2,3)4)22-11-14(19)8-9-15(22)20-16/h5-11,21H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,20,21,22,4,3,5,13,14,7,11,2,6,12,15,8,9,19,17,16,18,10/E:(2,3,4)/rA:22nCCCCCCCCCNCCCCCNBrNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;s10;d11;s12;d13;s10s14;s8d15;s12;s9;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20BrN3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7535 |
Area: | 484.779 |
Solvation: | -1.36596 |
Coulombic: | -25.8103 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 358.276 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.53 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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