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Chemical ID: 5928740
Chemical ID:
5928740
Name [?]:
8-(4-methoxyphenyl)-N-(1,1,3,3-tetramethylbutyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3ccc(cc3)OC
InChi [?]:
InChI=1/C22H29N3O/c1-21(2,3)15-22(4,5)24-20-19(16-10-12-17(26-6)13-11-16)23-18-9-7-8-14-25(18)20/h7-14,24H,15H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,26,17,16,18,20,24,21,23,15,5,19,22,13,11,10,2,6,12,9,14,25/E:(1,2,3)(4,5)(10,11)(12,13)/rA:26nCCCCCCCCNCCNCNCCCCCCCCCCOC/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s11;d12;s10s13;s14;d15;s16;s13d17;s11;s19;d20;s21;d22;d19s23;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29N3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3703 |
Area: | 526.726 |
Solvation: | -2.79786 |
Coulombic: | -33.0622 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 351.485 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.34 |
LogP (Chemaxon): | 5.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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