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Chemical ID: 7088027
Chemical ID:
7088027
Name [?]:
3-chloro-8-(3,4-dimethoxyphenyl)-9-(piperazin-1-ylmethyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
COc1ccc(cc1OC)c2c(n3cc(ccc3n2)Cl)CN4CCNCC4
InChi [?]:
InChI=1/C20H23ClN4O2/c1-26-17-5-3-14(11-18(17)27-2)20-16(13-24-9-7-22-8-10-24)25-12-15(21)4-6-19(25)23-20/h3-6,11-12,22H,7-10,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,16,4,17,24,26,23,27,7,14,21,6,15,12,3,8,18,11,20,25,19,22,13,2,9/E:(7,8)(9,10)/rA:27nCOCCCCCCOCCCNCCCCCNClCNCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;d14;s15;d16;s13s17;s11d18;s15;s12;s21;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23ClN4O2 |
All Atoms: | 50 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.9002 |
Area: | 585.367 |
Solvation: | -5.73397 |
Coulombic: | -39.0016 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 386.875 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.21 |
LogP (Chemaxon): | 2.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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