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Chemical ID: 4953729
Chemical ID:
4953729
Name [?]:
4-ethyl-7-phenyl-N-tert-butyl-3,5,7,8-tetrazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-amine
SMILES [?]:
CCc1nc(c2cnn(c2n1)c3ccccc3)NC(C)(C)C
InChi [?]:
InChI=1/C17H21N5/c1-5-14-19-15(21-17(2,3)4)13-11-18-22(16(13)20-14)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,20,21,22,2,15,14,16,13,17,7,12,6,3,5,10,19,8,4,11,18,9/E:(2,3,4)(7,8)(9,10)/rA:22nCCCNCCCNNCNCCCCCCNCCCC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d6s9;d3s10;s9;s12;d13;s14;d15;d12s16;s5;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21N5 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6371 |
Area: | 498.145 |
Solvation: | -1.81655 |
Coulombic: | -29.191 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 295.382 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.2 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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