Chemical ID: 4701476

CN(Cc1ccccc1)Cc2c(nc3n2cccc3)c4ccc(cc4)Cl
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

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Descriptor Annotations

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