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Chemical ID: 5927992
Chemical ID:
5927992
Name [?]:
5-benzyloxy-8-pentyl-N-tert-butyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
CCCCCc1c(n2cccc(c2n1)OCc3ccccc3)NC(C)(C)C
InChi [?]:
InChI=1/C23H31N3O/c1-5-6-8-14-19-21(25-23(2,3)4)26-16-11-15-20(22(26)24-19)27-17-18-12-9-7-10-13-18/h7,9-13,15-16,25H,5-6,8,14,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,26,27,2,3,20,4,19,21,10,18,22,5,11,9,16,17,6,12,7,13,24,14,23,8,15/E:(2,3,4)(9,10)(12,13)/rA:27nCCCCCCCNCCCCCNOCCCCCCCNCCCC/rB:s1;s2;s3;s4;s5;d6;s7;s8;d9;s10;d11;s8s12;s6d13;s12;s15;s16;s17;d18;s19;d20;d17s21;s7;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N3O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7817 |
Area: | 608.519 |
Solvation: | -3.43131 |
Coulombic: | -34.1535 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 365.512 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.58 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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