Chemical ID: 5780559

c1ccc(c(c1)C2=Nc3ncnn3C(C2)c4ccc(cc4)Cl)O
Chemical ID:
5780559
Name [?]:
2-[5-(4-chlorophenyl)-2,6,7,9-tetrazabicyclo[4.3.0]nona-2,7,9-trien-3-yl]phenol
SMILES [?]:
c1ccc(c(c1)C2=Nc3ncnn3C(C2)c4ccc(cc4)Cl)O
InChi [?]:
InChI=1/C17H13ClN4O/c18-12-7-5-11(6-8-12)15-9-14(13-3-1-2-4-16(13)23)21-17-19-10-20-22(15)17/h1-8,10,15,23H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,17,21,18,20,15,11,16,19,5,7,14,4,9,22,10,12,8,13,23/E:(5,6)(7,8)/rA:23cCCCCCCCNCNCNNCCCCCCCCClO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s10;d11;s9s12;s13;s7s14;s14;s16;d17;s18;d19;d16s20;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13ClN4O
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:9.19944
Area:508.03
Solvation:-3.50132
Coulombic:-35.2039
Bond Count [?]
All:26
Single:17
Double:9
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:324.764
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.06
LogP (Chemaxon):4.23

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Descriptor Annotations

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