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Chemical ID: 7090039
Chemical ID:
7090039
Name [?]:
8-(4-methoxyphenyl)-9-(piperazin-1-ylmethyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
COc1ccc(cc1)c2c(n3ccccc3n2)CN4CCNCC4
InChi [?]:
InChI=1/C19H22N4O/c1-24-16-7-5-15(6-8-16)19-17(14-22-12-9-20-10-13-22)23-11-3-2-4-18(23)21-19/h2-8,11,20H,9-10,12-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,5,7,4,8,21,23,12,20,24,18,6,3,10,16,9,22,17,19,11,2/E:(5,6)(7,8)(9,10)(12,13)/rA:24nCOCCCCCCCCNCCCCCNCNCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s10;s18;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N4O |
All Atoms: | 46 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.00141 |
Area: | 515.438 |
Solvation: | -3.88455 |
Coulombic: | -32.4231 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 322.404 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.02 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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