Chemical ID: 5927259

CCOC(=O)CNc1c(nc2n1cc(cc2)Br)c3ccc(cc3)C
Chemical ID:
5927259
Name [?]:
ethyl 2-[[4-bromo-8-(p-tolyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]amino]acetate
SMILES [?]:
CCOC(=O)CNc1c(nc2n1cc(cc2)Br)c3ccc(cc3)C
InChi [?]:
InChI=1/C18H18BrN3O2/c1-3-24-16(23)10-20-18-17(13-6-4-12(2)5-7-13)21-15-9-8-14(19)11-22(15)18/h4-9,11,20H,3,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,20,22,19,23,15,16,6,13,21,18,14,11,4,9,8,17,7,10,12,5,3/E:(4,5)(6,7)/rA:24nCCOCOCNCCNCNCCCCBrCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s14;s9;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18BrN3O2
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.9192
Area:555.942
Solvation:-2.97937
Coulombic:-43.2153
Bond Count [?]
All:26
Single:18
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:388.259
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.36
LogP (Chemaxon):4.12

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