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Chemical ID: 5780559
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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