Chemical ID: 6651937

COc1cc(cc(c1OC)OC)C(=O)NCC(=O)NN=Cc2ccccc2Br
Chemical ID:
6651937
Name [?]:
N-[(2-bromophenyl)methyleneaminocarbamoylmethyl]-3,4,5-trimethoxy-benzamide
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)NCC(=O)NN=Cc2ccccc2Br
InChi [?]:
InChI=1/C19H20BrN3O5/c1-26-15-8-13(9-16(27-2)18(15)28-3)19(25)21-11-17(24)23-22-10-12-6-4-5-7-14(12)20/h4-10H,11H2,1-3H3,(H,21,25)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,12,10,24,25,23,26,4,6,21,16,22,5,27,3,7,17,8,13,28,15,20,19,18,14,2,11,9/E:(1,2)(8,9)(15,16)(26,27)/rA:28nCOCCCCCCOCOCCONCCONNCCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20BrN3O5
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:7.60261
Area:631.048
Solvation:-8.17358
Coulombic:-61.2513
Bond Count [?]
All:29
Single:20
Double:9
Rotors:10
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:450.283
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:3.31
LogP (Chemaxon):2.2

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