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Chemical ID: 7088930
Chemical ID:
7088930
Name [?]:
8-(3,4-dimethoxyphenyl)-5-methyl-9-(piperazin-1-ylmethyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
Cc1cccn2c1nc(c2CN3CCNCC3)c4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C21H26N4O2/c1-15-5-4-10-25-17(14-24-11-8-22-9-12-24)20(23-21(15)25)16-6-7-18(26-2)19(13-16)27-3/h4-7,10,13,22H,8-9,11-12,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,25,4,3,19,20,14,16,5,13,17,23,11,2,18,10,21,22,9,7,15,8,12,6,26,24/E:(8,9)(11,12)/rA:27nCCCCCNCNCCCNCCNCCCCCCCCOCOC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;s11;s12;s13;s14;s15;s12s16;s9;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N4O2 |
All Atoms: | 53 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.35712 |
Area: | 568.543 |
Solvation: | -5.85646 |
Coulombic: | -38.6725 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 366.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.81 |
LogP (Chemaxon): | 2.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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