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Chemical ID: 3964635
Chemical ID:
3964635
Name [?]:
9-(p-tolyl)-7-tert-butyl-3,5,7,8-tetrazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-amine
SMILES [?]:
Cc1ccc(cc1)c2c3c(ncnc3n(n2)C(C)(C)C)N
InChi [?]:
InChI=1/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,18,19,20,3,7,4,6,12,2,5,9,8,10,14,17,21,11,13,16,15/E:(2,3,4)(5,6)(7,8)/rA:21nCCCCCCCCCCNCNCNNCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s14;d8s15;s15;s17;s17;s17;s10;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19N5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.98614 |
Area: | 466.068 |
Solvation: | -1.66556 |
Coulombic: | -34.4437 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 281.356 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 3.89 |
LogP (Chemaxon): | 3.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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