Chemical ID: 7221378

c1ccc2c(c1)c3nc(nn3cn2)COc4ccc5cc(ccc5c4)Br
Chemical ID:
7221378
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3nc(nn3cn2)COc4ccc5cc(ccc5c4)Br
InChi [?]:
InChI=1/C20H13BrN4O/c21-15-7-5-14-10-16(8-6-13(14)9-15)26-11-19-23-20-17-3-1-2-4-18(17)22-12-25(20)24-19/h1-10,12H,11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,23,18,22,17,20,25,14,12,19,24,21,16,5,4,9,7,26,13,8,10,11,15/rA:26nCCCCCCCNCNNCNCOCCCCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s4d12;s9;s14;s15;s16;d17;s18;s19;d20;s21;d22;d19s23;d16s24;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H13BrN4O
All Atoms:39
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.8592
Area:557.54
Solvation:-3.07929
Coulombic:-27.1897
Bond Count [?]
All:30
Single:19
Double:11
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:405.248
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.98
LogP (Chemaxon):5.73

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Descriptor Annotations

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