ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6647340

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cccc(c3)Br

Chemical ID:

6647340

Name [?]:

[4-[(3-bromobenzoyl)aminoiminomethyl]phenyl] 4-butoxybenzoate

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cccc(c3)Br

InChi [?]:

InChI=1/C25H23BrN2O4/c1-2-3-15-31-22-13-9-19(10-14-22)25(30)32-23-11-7-18(8-12-23)17-27-28-24(29)20-5-4-6-21(26)16-20/h4-14,16-17H,2-3,15H2,1H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,2,3,28,27,29,17,19,8,10,16,20,7,11,4,31,21,18,9,26,30,6,15,24,12,32,22,23,25,13,5,14/E:(7,8)(9,10)(11,12)(13,14)/rA:32nCCCCOCCCCCCCOOCCCCCCCNNCOCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;w21;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃BrN₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0911
Area:	722.518
Solvation:	-4.97183
Coulombic:	-48.8026

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	495.365
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.56
LogP (Chemaxon):	6.22

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