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Chemical ID: 7379701
Chemical ID:
7379701
Name [?]:
4-(4,6-dimethylpyrimidin-2-yl)-2-phenyl-1,3,5,7,9-pentazabicyclo[4.3.0]nona-3,6,8-triene
SMILES [?]:
Cc1cc(nc(n1)C2=NC(n3c(ncn3)N2)c4ccccc4)C
InChi [?]:
InChI=1/C16H15N7/c1-10-8-11(2)20-13(19-10)14-21-15(12-6-4-3-5-7-12)23-16(22-14)17-9-18-23/h3-9,15H,1-2H3,(H,17,18,21,22)
InChi Info:
AuxInfo=1/1/N:1,23,20,19,21,18,22,3,14,2,4,17,6,8,10,12,13,15,7,5,9,16,11/E:(1,2)(4,5)(6,7)(10,11)(19,20)/rA:23cCCCCNCNCNCNCNCNNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;s10;s11;d12;s13;s11d14;s8s12;s10;s17;d18;s19;d20;d17s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15N7 |
All Atoms: | 38 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.79899 |
Area: | 501.15 |
Solvation: | -2.72976 |
Coulombic: | -42.3609 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 305.337 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.98 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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