Chemical ID: 6647146

c1ccc(cc1)CC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccccc3)Br
Chemical ID:
6647146
Name [?]:
[4-bromo-2-[(2-phenylacetyl)aminoiminomethyl]phenyl] 3-phenylprop-2-enoate
SMILES [?]:
c1ccc(cc1)CC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccccc3)Br
InChi [?]:
InChI=1/C24H19BrN2O3/c25-21-12-13-22(30-24(29)14-11-18-7-3-1-4-8-18)20(16-21)17-26-27-23(28)15-19-9-5-2-6-10-19/h1-14,16-17H,15H2,(H,27,28)
InChi Info:
AuxInfo=1/1/N:27,1,26,28,2,6,25,29,3,5,23,16,17,22,7,14,12,24,4,13,15,18,8,20,30,11,10,9,21,19/E:(3,4)(5,6)(7,8)(9,10)/rA:30nCCCCCCCCONNCCCCCCCOCOCCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s18;s19;d20;s20;w22;s23;s24;d25;s26;d27;d24s28;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H19BrN2O3
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:11.3277
Area:646.857
Solvation:-4.84377
Coulombic:-39.4194
Bond Count [?]
All:32
Single:19
Double:13
Rotors:9
Chiral:2
Rigid Segments:7
Chemical Properties
Molecular Weight:463.323
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:6.38
LogP (Chemaxon):5.97

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