Chemical ID: 5928058

Cc1cccc(c1)c2c(n3cc(ccc3n2)Br)NC(C)(C)C
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

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