Chemical ID: 7088204

COc1cccc(c1)c2c(n3cc(ccc3n2)Cl)CN4CCNCC4
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

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