Chemical ID: 5927814

CCOc1ccc(cc1)c2c(n3cc(ccc3n2)Br)NC4CCCCC4
Chemical ID:
5927814
Name [?]:
3-bromo-N-cyclohexyl-8-(4-ethoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
CCOc1ccc(cc1)c2c(n3cc(ccc3n2)Br)NC4CCCCC4
InChi [?]:
InChI=1/C21H24BrN3O/c1-2-26-18-11-8-15(9-12-18)20-21(23-17-6-4-3-5-7-17)25-14-16(22)10-13-19(25)24-20/h8-14,17,23H,2-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,24,23,25,22,26,6,8,15,5,9,16,13,7,14,21,4,17,10,11,19,20,18,12,3/E:(4,5)(6,7)(8,9)(11,12)/rA:26nCCOCCCCCCCCNCCCCCNBrNCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;d13;s14;d15;s12s16;s10d17;s14;s11;s20;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24BrN3O
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.713
Area:574.15
Solvation:-2.6407
Coulombic:-33.0911
Bond Count [?]
All:29
Single:22
Double:7
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:414.339
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.96
LogP (Chemaxon):5.41

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