Chemical ID: 3873688

Cc1cccc2n1c(c(n2)c3ccc(c(c3)O)OC)NCC4CCCO4
Chemical ID:
3873688
Name [?]:
2-methoxy-5-[5-methyl-7-(tetrahydrofuran-2-ylmethylamino)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl]-phenol
SMILES [?]:
Cc1cccc2n1c(c(n2)c3ccc(c(c3)O)OC)NCC4CCCO4
InChi [?]:
InChI=1/C20H23N3O3/c1-13-5-3-7-18-22-19(14-8-9-17(25-2)16(24)11-14)20(23(13)18)21-12-15-6-4-10-26-15/h3,5,7-9,11,15,21,24H,4,6,10,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,4,24,3,23,5,12,13,25,16,21,2,11,22,15,14,6,9,8,20,10,7,17,18,26/rA:26cCCCCCCNCCNCCCCCCOOCNCCCCCO/rB:s1;d2;s3;d4;s5;s2s6;s7;d8;d6s9;s9;s11;d12;s13;d14;d11s15;s15;s14;s18;s8;s20;s21;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H23N3O3
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:7.46337
Area:545.687
Solvation:-6.1788
Coulombic:-53.5387
Bond Count [?]
All:29
Single:22
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:353.415
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.18
LogP (Chemaxon):2.65

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