ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5859592

CCCCOc1ccc(cc1Br)C=NNC(=O)C(C(C)C)NC(=O)c2ccc(cc2)Cl

Chemical ID:

5859592

Name [?]:

N-[1-[(3-bromo-4-butoxy-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-4-chloro-benzamide

SMILES [?]:

CCCCOc1ccc(cc1Br)C=NNC(=O)C(C(C)C)NC(=O)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C23H27BrClN3O3/c1-4-5-12-31-20-11-6-16(13-19(20)24)14-26-28-23(30)21(15(2)3)27-22(29)17-7-9-18(25)10-8-17/h6-11,13-15,21H,4-5,12H2,1-3H3,(H,27,29)(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,20,21,2,3,8,26,30,27,29,7,4,10,13,19,9,25,28,11,6,18,23,16,12,31,14,22,15,24,17,5/E:(2,3)(7,8)(9,10)/rA:31cCCCCOCCCCCCBrCNNCOCCCCNCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;w13;s14;s15;d16;s16;s18;s19;s19;s18;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇BrClN₃O₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	13.3001
Area:	723.667
Solvation:	-4.79155
Coulombic:	-50.7577

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	508.836
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	7.03
LogP (Chemaxon):	5.84

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