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Chemical ID: 4701476
Chemical ID:
4701476
Name [?]:
N-benzyl-N-[[8-(4-chlorophenyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]methyl]methanamine
SMILES [?]:
CN(Cc1ccccc1)Cc2c(nc3n2cccc3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H20ClN3/c1-25(15-17-7-3-2-4-8-17)16-20-22(18-10-12-19(23)13-11-18)24-21-9-5-6-14-26(20)21/h2-14H,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,7,6,8,18,17,5,9,19,21,25,22,24,16,3,10,4,20,23,11,14,12,26,13,2,15/E:(3,4)(7,8)(10,11)(12,13)/rA:26cCNCCCCCCCCCCNCNCCCCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2;s10;d11;s12;d13;s11s14;s15;d16;s17;s14d18;s12;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20ClN3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6021 |
Area: | 557.759 |
Solvation: | -2.34191 |
Coulombic: | -20.2751 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 361.867 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.04 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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