ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6649944

c1ccc(cc1)C=CC(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccccc3Br

Chemical ID:

6649944

Name [?]:

[4-[[2-(2-bromophenoxy)acetyl]aminoiminomethyl]phenyl] 3-phenylprop-2-enoate

SMILES [?]:

c1ccc(cc1)C=CC(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccccc3Br

InChi [?]:

InChI=1/C24H19BrN2O4/c25-21-8-4-5-9-22(21)30-17-23(28)27-26-16-19-10-13-20(14-11-19)31-24(29)15-12-18-6-2-1-3-7-18/h1-16H,17H2,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,2,6,28,27,3,5,29,26,14,16,7,13,17,8,18,23,4,15,12,30,25,21,9,31,19,20,22,10,24,11/E:(2,3)(6,7)(10,11)(13,14)/rA:31nCCCCCCCCCOOCCCCCCCNNCOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;w18;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉BrN₂O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	9.84824
Area:	662.929
Solvation:	-6.725
Coulombic:	-46.691

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	10
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	479.323
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.25
LogP (Chemaxon):	5.63

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value