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Chemical ID: 5930305
Chemical ID:
5930305
Name [?]:
[2-[7-(1,1,3,3-tetramethylbutylamino)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl]phenyl] 4-fluorobenzoate
SMILES [?]:
CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3ccccc3OC(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C28H30FN3O2/c1-27(2,3)18-28(4,5)31-25-24(30-23-12-8-9-17-32(23)25)21-10-6-7-11-22(21)34-26(33)19-13-15-20(29)16-14-19/h6-17,31H,18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,21,22,17,16,20,23,18,29,33,30,32,15,5,28,31,19,24,13,11,10,26,2,6,34,12,9,14,27,25/E:(1,2,3)(4,5)(13,14)(15,16)/rA:34nCCCCCCCCNCCNCNCCCCCCCCCCOCOCCCCCCF/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s11;d12;s10s13;s14;d15;s16;s13d17;s11;s19;d20;s21;d22;d19s23;s24;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30FN3O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6578 |
Area: | 625.897 |
Solvation: | -2.98962 |
Coulombic: | -50.3171 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 459.555 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 8.08 |
LogP (Chemaxon): | 6.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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