Chemical ID: 5442657

COc1ccccc1c2cn3cc(ccc3n2)Br
Chemical ID:
5442657
Name [?]:
3-bromo-8-(2-methoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
COc1ccccc1c2cn3cc(ccc3n2)Br
InChi [?]:
InChI=1/C14H11BrN2O/c1-18-13-5-3-2-4-11(13)12-9-17-8-10(15)6-7-14(17)16-12/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,4,14,15,12,10,13,8,9,3,16,18,17,11,2/rA:18nCOCCCCCCCCNCCCCCNBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s13;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H11BrN2O
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:7.29642
Area:428.45
Solvation:-3.41484
Coulombic:-18.5299
Bond Count [?]
All:20
Single:13
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:303.154
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.57
LogP (Chemaxon):3.96

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