Chemical ID: 5928057

CC(C)(C)Nc1c(nc2n1cc(cc2)Br)c3cccc(c3)OC
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

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