Chemical ID: 3861733

Cc1ccc2nc(c(n2c1)NC3CCCCC3)c4ccc(c(c4)O)OC
Chemical ID:
3861733
Name [?]:
5-(7-cyclohexylamino-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl)-2-methoxy-phenol
SMILES [?]:
Cc1ccc2nc(c(n2c1)NC3CCCCC3)c4ccc(c(c4)O)OC
InChi [?]:
InChI=1/C21H25N3O2/c1-14-8-11-19-23-20(15-9-10-18(26-2)17(25)12-15)21(24(19)13-14)22-16-6-4-3-5-7-16/h8-13,16,22,25H,3-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,15,14,16,13,17,3,19,20,4,23,10,2,18,12,22,21,5,7,8,11,6,9,24,25/E:(4,5)(6,7)/rA:26nCCCCCNCCNCNCCCCCCCCCCCCOOC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s13;s14;s15;s12s16;s7;s18;d19;s20;d21;d18s22;s22;s21;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H25N3O2
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:9.85545
Area:554.557
Solvation:-4.00848
Coulombic:-48.11
Bond Count [?]
All:29
Single:22
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:351.442
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:4.56
LogP (Chemaxon):4.46

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