Chemical ID: 3873737

COc1cc(ccc1O)c2c(n3cc(ccc3n2)Cl)NC4CCCCC4
Chemical ID:
3873737
Name [?]:
4-(3-chloro-9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)-2-methoxy-phenol
SMILES [?]:
COc1cc(ccc1O)c2c(n3cc(ccc3n2)Cl)NC4CCCCC4
InChi [?]:
InChI=1/C20H22ClN3O2/c1-26-17-11-13(7-9-16(17)25)19-20(22-15-5-3-2-4-6-15)24-12-14(21)8-10-18(24)23-19/h7-12,15,22,25H,2-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,25,22,26,6,15,7,16,4,13,5,14,21,8,3,17,10,11,19,20,18,12,9,2/E:(3,4)(5,6)/rA:26nCOCCCCCCOCCNCCCCCNClNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;d10;s11;s12;d13;s14;d15;s12s16;s10d17;s14;s11;s20;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22ClN3O2
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.2578
Area:563.332
Solvation:-3.82549
Coulombic:-48.6161
Bond Count [?]
All:29
Single:22
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:371.86
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:4.96
LogP (Chemaxon):4.51

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