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Chemical ID: 3918420
Chemical ID:
3918420
Name [?]:
4-[9-[(4-fluorophenyl)methylamino]-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenol
SMILES [?]:
Cc1ccn2c(c1)nc(c2NCc3ccc(cc3)F)c4ccc(cc4)O
InChi [?]:
InChI=1/C21H18FN3O/c1-14-10-11-25-19(12-14)24-20(16-4-8-18(26)9-5-16)21(25)23-13-15-2-6-17(22)7-3-15/h2-12,23,26H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,18,21,25,15,17,22,24,3,4,7,12,2,13,20,16,23,6,9,10,19,11,8,5,26/E:(2,3)(4,5)(6,7)(8,9)/rA:26nCCCCNCCNCCNCCCCCCCFCCCCCCO/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;d14;s15;d16;d13s17;s16;s9;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18FN3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0289 |
Area: | 550.951 |
Solvation: | -3.74488 |
Coulombic: | -45.0921 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 347.386 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.9 |
LogP (Chemaxon): | 5.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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