ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6406651

c1ccc(cc1)COc2ccc(cc2)C(=O)NN=Cc3ccccc3OCc4ccc(cc4)Br

Chemical ID:

6406651

Name [?]:

4-benzyloxy-N-[[2-[(4-bromophenyl)methoxy]phenyl]methyleneamino]benzamide

SMILES [?]:

c1ccc(cc1)COc2ccc(cc2)C(=O)NN=Cc3ccccc3OCc4ccc(cc4)Br

InChi [?]:

InChI=1/C28H23BrN2O3/c29-25-14-10-22(11-15-25)20-34-27-9-5-4-8-24(27)18-30-31-28(32)23-12-16-26(17-13-23)33-19-21-6-2-1-3-7-21/h1-18H,19-20H2,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,2,6,22,23,3,5,21,24,29,33,11,13,30,32,10,14,19,7,27,4,28,12,20,31,9,25,15,34,18,17,16,8,26/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:34nCCCCCCCOCCCCCCCONNCCCCCCCOCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s25;s26;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₃BrN₂O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8434
Area:	743.509
Solvation:	-5.74431
Coulombic:	-38.7017

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	515.398
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	8.04
LogP (Chemaxon):	7.08

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