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Chemical ID: 5927673
Chemical ID:
5927673
Name [?]:
N-benzyl-2,4-dimethyl-8-[4-(trifluoromethyl)phenyl]-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1cc(n2c(c1)nc(c2NCc3ccccc3)c4ccc(cc4)C(F)(F)F)C
InChi [?]:
InChI=1/C23H20F3N3/c1-15-12-16(2)29-20(13-15)28-21(18-8-10-19(11-9-18)23(24,25)26)22(29)27-14-17-6-4-3-5-7-17/h3-13,27H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,16,15,17,14,18,20,24,21,23,3,7,12,2,4,13,19,22,6,9,10,25,26,27,28,11,8,5/E:(4,5)(6,7)(8,9)(10,11)(24,25,26)/rA:29nCCCCNCCNCCNCCCCCCCCCCCCCCFFFC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;d14;s15;d16;d13s17;s9;s19;d20;s21;d22;d19s23;s22;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20F3N3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5363 |
Area: | 574.042 |
Solvation: | -2.81471 |
Coulombic: | -44.801 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 395.42 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 6.31 |
LogP (Chemaxon): | 6.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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