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Chemical ID: 6240288
Chemical ID:
6240288
Name [?]:
3,4,5-triethoxy-N-(8-phenyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl)-benzamide
SMILES [?]:
CCOc1cc(cc(c1OCC)OCC)C(=O)Nc2c(nc3n2cccc3)c4ccccc4
InChi [?]:
InChI=1/C26H27N3O4/c1-4-31-20-16-19(17-21(32-5-2)24(20)33-6-3)26(30)28-25-23(18-12-8-7-9-13-18)27-22-14-10-11-15-29(22)25/h7-17H,4-6H2,1-3H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,15,12,2,14,11,31,30,32,26,25,29,33,27,24,5,7,28,6,4,8,22,20,9,19,16,21,18,23,17,3,13,10/E:(1,2)(4,5)(8,9)(12,13)(16,17)(20,21)(31,32)/rA:33nCCOCCCCCCOCCOCCCONCCNCNCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s8;s13;s14;s6;d16;s16;s18;d19;s20;d21;s19s22;s23;d24;s25;s22d26;s20;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27N3O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.348 |
Area: | 695.743 |
Solvation: | -7.04555 |
Coulombic: | -55.7384 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 445.51 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.02 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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