ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6002321

Chemical ID:

6002321

Name [?]:

4-bromo-N-(isoxazol-3-ylcarbamoylmethyl)-N-pentyl-benzamide

SMILES [?]:

CCCCCN(CC(=O)Nc1ccon1)C(=O)c2ccc(cc2)Br

InChi [?]:

InChI=1/C17H20BrN3O3/c1-2-3-4-10-21(12-16(22)19-15-9-11-24-20-15)17(23)13-5-7-14(18)8-6-13/h5-9,11H,2-4,10,12H2,1H3,(H,19,20,22)

InChi Info:

AuxInfo=1/1/N:1,2,3,4,19,23,20,22,12,5,13,7,18,21,11,8,16,24,10,15,6,9,17,14/E:(5,6)(7,8)/rA:24nCCCCCNCCONCCCONCOCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;d12;s13;d11s14;s6;d16;s16;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₀BrN₃O₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2073
Area:	567.91
Solvation:	-3.99044
Coulombic:	-42.3884

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	394.263
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.07
LogP (Chemaxon):	3.87

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value