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Chemical ID: 5927243
Chemical ID:
5927243
Name [?]:
ethyl 2-[[2-benzyloxy-8-(p-tolyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]amino]acetate
SMILES [?]:
CCOC(=O)CNc1c(nc2n1cccc2OCc3ccccc3)c4ccc(cc4)C
InChi [?]:
InChI=1/C25H25N3O3/c1-3-30-22(29)16-26-25-23(20-13-11-18(2)12-14-20)27-24-21(10-7-15-28(24)25)31-17-19-8-5-4-6-9-19/h4-15,26H,3,16-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,2,22,21,23,14,20,24,15,27,29,26,30,13,6,18,28,19,25,16,4,9,11,8,7,10,12,5,3,17/E:(5,6)(8,9)(11,12)(13,14)/rA:31nCCOCOCNCCNCNCCCCOCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s16;s17;s18;s19;d20;s21;d22;d19s23;s9;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25N3O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8641 |
Area: | 678.066 |
Solvation: | -5.08752 |
Coulombic: | -52.8036 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 415.484 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.59 |
LogP (Chemaxon): | 4.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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