ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6632812

c1ccc(cc1)C=CC(=O)Oc2ccc(cc2C=NNC(=O)c3cc4ccccc4cc3O)Br

Chemical ID:

6632812

Name [?]:

[4-bromo-2-[(3-hydroxy-2-naphthyl)carbonylaminoiminomethyl]phenyl] 3-phenylprop-2-enoate

SMILES [?]:

c1ccc(cc1)C=CC(=O)Oc2ccc(cc2C=NNC(=O)c3cc4ccccc4cc3O)Br

InChi [?]:

InChI=1/C27H19BrN2O4/c28-22-11-12-25(34-26(32)13-10-18-6-2-1-3-7-18)21(14-22)17-29-30-27(33)23-15-19-8-4-5-9-20(19)16-24(23)31/h1-17,31H,(H,30,33)

InChi Info:

AuxInfo=1/1/N:1,2,6,27,28,3,5,26,29,7,14,13,8,16,24,31,18,4,25,30,17,15,23,32,12,9,21,34,19,20,33,10,22,11/E:(2,3)(6,7)/rA:34nCCCCCCCCCOOCCCCCCCNNCOCCCCCCCCCCOBr/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;w18;s19;s20;d21;s21;s23;d24;s25;d26;s27;d28;s25s29;d30;d23s31;s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₁₉BrN₂O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1946
Area:	661.476
Solvation:	-5.34226
Coulombic:	-56.6282

Bond Count [?]

All:	37
Single:	22
Double:	15
Rotors:	8
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	515.355
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	7.85
LogP (Chemaxon):	7.22

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