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Chemical ID: 5928057
Chemical ID:
5928057
Name [?]:
4-bromo-8-(3-methoxyphenyl)-N-tert-butyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
CC(C)(C)Nc1c(nc2n1cc(cc2)Br)c3cccc(c3)OC
InChi [?]:
InChI=1/C18H20BrN3O/c1-18(2,3)21-17-16(12-6-5-7-14(10-12)23-4)20-15-9-8-13(19)11-22(15)17/h5-11,21H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,23,18,17,19,13,14,21,11,16,12,20,9,7,6,2,15,8,5,10,22/E:(1,2,3)/rA:23nCCCCNCCNCNCCCCBrCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;s6s9;s10;d11;s12;s9d13;s12;s7;s16;d17;s18;d19;d16s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20BrN3O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.64655 |
Area: | 499.844 |
Solvation: | -2.84956 |
Coulombic: | -31.9527 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 374.275 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.01 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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