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Chemical ID: 3918392
Chemical ID:
3918392
Name [?]:
4-methyl-8-phenyl-N-tert-butyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)C)c3ccccc3
InChi [?]:
InChI=1/C18H21N3/c1-13-10-11-21-15(12-13)19-16(14-8-6-5-7-9-14)17(21)20-18(2,3)4/h5-12,20H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,14,15,19,18,20,17,21,3,4,7,2,16,6,9,10,12,8,11,5/E:(2,3,4)(6,7)(8,9)/rA:21nCCCCNCCNCCNCCCCCCCCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s9;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21N3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.9328 |
Area: | 457.752 |
Solvation: | -1.51101 |
Coulombic: | -25.8843 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 279.38 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.74 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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