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Chemical ID: 6240383
Chemical ID:
6240383
Name [?]:
3,4,5-triethoxy-N-(3-methyl-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(nc3n2ccc(c3)C)c4ccccc4
InChi [?]:
InChI=1/C27H29N3O4/c1-5-32-21-16-20(17-22(33-6-2)25(21)34-7-3)27(31)29-26-24(19-11-9-8-10-12-19)28-23-15-18(4)13-14-30(23)26/h8-17H,5-7H2,1-4H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,15,12,28,2,14,11,32,31,33,30,34,25,24,27,5,7,26,29,6,4,8,22,20,9,19,16,21,18,23,17,3,13,10/E:(1,2)(5,6)(9,10)(11,12)(16,17)(21,22)(32,33)/rA:34nCCOCCCCCCOCCOCCCONCCNCNCCCCCCCCCCC/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;s26;s20;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29N3O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0336 |
Area: | 721.387 |
Solvation: | -7.00106 |
Coulombic: | -55.5733 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 459.537 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.37 |
LogP (Chemaxon): | 5.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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