Chemical ID: 7221457

c1ccc2c(c1)c3nc(nn3cn2)c4ccn(n4)Cn5cc(cn5)Br
Chemical ID:
7221457
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3nc(nn3cn2)c4ccn(n4)Cn5cc(cn5)Br
InChi [?]:
InChI=1/C16H11BrN8/c17-11-7-19-24(8-11)10-23-6-5-14(21-23)15-20-16-12-3-1-2-4-13(12)18-9-25(16)22-15/h1-9H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,15,16,23,21,12,19,22,5,4,14,9,7,25,13,24,8,18,10,17,20,11/rA:25nCCCCCCCNCNNCNCCCNNCNCCCNBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s4d12;s9;s14;d15;s16;d14s17;s17;s19;s20;d21;s22;s20d23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H11BrN8
All Atoms:36
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:9.8851
Area:550.157
Solvation:-3.86883
Coulombic:-26.1491
Bond Count [?]
All:29
Single:19
Double:10
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:395.216
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:2.96
LogP (Chemaxon):3.53

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Descriptor Annotations

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