Chemical ID: 5927612

COc1cccc(c1)c2c(n3cc(ccc3n2)Br)NCc4ccccc4
Chemical ID:
5927612
Name [?]:
N-benzyl-3-bromo-8-(3-methoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
COc1cccc(c1)c2c(n3cc(ccc3n2)Br)NCc4ccccc4
InChi [?]:
InChI=1/C21H18BrN3O/c1-26-18-9-5-8-16(12-18)20-21(23-13-15-6-3-2-4-7-15)25-14-17(22)10-11-19(25)24-20/h2-12,14,23H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,25,5,22,26,6,4,14,15,8,20,12,21,7,13,3,16,9,10,18,19,17,11,2/E:(3,4)(6,7)/rA:26nCOCCCCCCCCNCCCCCNBrNCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s13;s10;s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18BrN3O
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.1266
Area:573.808
Solvation:-3.21862
Coulombic:-33.4373
Bond Count [?]
All:29
Single:19
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:408.291
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.42
LogP (Chemaxon):5.26

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