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Chemical ID: 5929061
Chemical ID:
5929061
Name [?]:
[4-(4-methyl-9-tert-butylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 3-fluorobenzoate
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)C)c3ccc(cc3)OC(=O)c4cccc(c4)F
InChi [?]:
InChI=1/C25H24FN3O2/c1-16-12-13-29-21(14-16)27-22(23(29)28-25(2,3)4)17-8-10-20(11-9-17)31-24(30)18-6-5-7-19(26)15-18/h5-15,28H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,14,15,27,26,28,17,21,18,20,3,4,7,30,2,16,25,29,19,6,9,10,23,12,31,8,11,5,24,22/E:(2,3,4)(8,9)(10,11)/rA:31nCCCCNCCNCCNCCCCCCCCCCOCOCCCCCCF/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s9;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24FN3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4008 |
Area: | 626.313 |
Solvation: | -3.25701 |
Coulombic: | -48.6522 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 417.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.4 |
LogP (Chemaxon): | 5.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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