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Chemical ID: 7088204
Chemical ID:
7088204
Name [?]:
3-chloro-8-(3-methoxyphenyl)-9-(piperazin-1-ylmethyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
COc1cccc(c1)c2c(n3cc(ccc3n2)Cl)CN4CCNCC4
InChi [?]:
InChI=1/C19H21ClN4O/c1-25-16-4-2-3-14(11-16)19-17(13-23-9-7-21-8-10-23)24-12-15(20)5-6-18(24)22-19/h2-6,11-12,21H,7-10,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,14,15,22,24,21,25,8,12,19,7,13,3,10,16,9,18,23,17,20,11,2/E:(7,8)(9,10)/rA:25nCOCCCCCCCCNCCCCCNClCNCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s13;s10;s19;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21ClN4O |
All Atoms: | 46 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0422 |
Area: | 549.436 |
Solvation: | -3.69369 |
Coulombic: | -32.8897 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 356.849 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.56 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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