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Chemical ID: 5929057
Chemical ID:
5929057
Name [?]:
[4-(4-methyl-9-tert-butylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2)c3c(n4ccc(cc4n3)C)NC(C)(C)C
InChi [?]:
InChI=1/C26H27N3O2/c1-17-6-8-20(9-7-17)25(30)31-21-12-10-19(11-13-21)23-24(28-26(3,4)5)29-15-14-18(2)16-22(29)27-23/h6-16,28H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,26,29,30,31,3,7,4,6,13,15,12,16,21,20,23,2,22,14,5,11,24,17,18,8,28,25,27,19,9,10/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)/rA:31nCCCCCCCCOOCCCCCCCCNCCCCCNCNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;d17;s18;s19;d20;s21;d22;s19s23;s17d24;s22;s18;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27N3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6406 |
Area: | 641.094 |
Solvation: | -2.38673 |
Coulombic: | -45.9264 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 413.512 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.67 |
LogP (Chemaxon): | 5.94 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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