Chemical ID: 7965191

c1ccc(c(c1)C2=Nc3ccccc3N=C(C2)c4ccc(cc4)Br)O
Chemical ID:
7965191
Name [?]:
2-[5-(4-bromophenyl)-2,6-diazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaen-3-yl]phenol
SMILES [?]:
c1ccc(c(c1)C2=Nc3ccccc3N=C(C2)c4ccc(cc4)Br)O
InChi [?]:
InChI=1/C21H15BrN2O/c22-15-11-9-14(10-12-15)19-13-20(16-5-1-4-8-21(16)25)24-18-7-3-2-6-17(18)23-19/h1-12,25H,13H2
InChi Info:
AuxInfo=1/0/N:1,12,11,2,6,13,10,3,19,23,20,22,17,18,21,5,14,9,16,7,4,24,15,8,25/E:(9,10)(11,12)/rA:25nCCCCCCCNCCCCCCNCCCCCCCCBrO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s9;d10;s11;d12;d9s13;s14;d15;s7s16;s16;s18;d19;s20;d21;d18s22;s21;s4;/rC:-.0245,1.3717,.0085;1.161,2.0888,.0138;2.3762,1.4318,.0084;2.4175,.0466,-.0019;1.2195,-.6846,-.0068;-.0038,-.0059,-.0018;1.2499,-2.154,-.0182;2.3806,-2.7619,-.1262;2.5593,-4.1058,-.1112;3.6615,-4.5947,.6099;3.9127,-5.9453,.6757;3.0779,-6.8425,.0278;1.9934,-6.3877,-.6855;1.7156,-5.0129,-.767;.6283,-4.6464,-1.4892;-.2174,-3.7333,-1.1608;-.0414,-2.9211,.103;-1.3772,-3.4771,-2.03;-1.6178,-4.2939,-3.1393;-2.7063,-4.0483,-3.9488;-3.5603,-2.9952,-3.6658;-3.3283,-2.182,-2.5689;-2.247,-2.4192,-1.7473;-5.0501,-2.6656,-4.783;3.6108,-.5999,-.0076;

Chemical Details

Atom Count
Formula:C13H16O2
All Atoms:40
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.0092
Area:526.205
Solvation:-3.14596
Coulombic:-28.6706
Bond Count [?]
All:43
Single:32
Double:11
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:391.261
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.69
LogP (Chemaxon):6.25

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