Chemical ID: 3873768

COc1ccc(cc1)c2c(n3cc(ccc3n2)Br)NC4CCCCC4
Chemical ID:
3873768
Name [?]:
3-bromo-N-cyclohexyl-8-(4-methoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
COc1ccc(cc1)c2c(n3cc(ccc3n2)Br)NC4CCCCC4
InChi [?]:
InChI=1/C20H22BrN3O/c1-25-17-10-7-14(8-11-17)19-20(22-16-5-3-2-4-6-16)24-13-15(21)9-12-18(24)23-19/h7-13,16,22H,2-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,21,25,5,7,14,4,8,15,12,6,13,20,3,16,9,10,18,19,17,11,2/E:(3,4)(5,6)(7,8)(10,11)/rA:25nCOCCCCCCCCNCCCCCNBrNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s13;s10;s19;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22BrN3O
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.9375
Area:546.63
Solvation:-2.72827
Coulombic:-32.8289
Bond Count [?]
All:28
Single:21
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:400.312
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.54
LogP (Chemaxon):5.06

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue