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Chemical ID: 6009760

Chemical ID:

6009760

Name [?]:

4-bromo-N-ethyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]benzamide

SMILES [?]:

CCN(CC(=O)Nc1cc(on1)C)C(=O)c2ccc(cc2)Br

InChi [?]:

InChI=1/C15H16BrN3O3/c1-3-19(15(21)11-4-6-12(16)7-5-11)9-14(20)17-13-8-10(2)22-18-13/h4-8H,3,9H2,1-2H3,(H,17,18,20)

InChi Info:

AuxInfo=1/1/N:1,13,2,17,21,18,20,9,4,10,16,19,8,5,14,22,7,12,3,6,15,11/E:(4,5)(6,7)/rA:22nCCNCCONCCCONCCOCCCCCCBr/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d8s11;s10;s3;d14;s14;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆BrN₃O₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.0624
Area:	514.537
Solvation:	-3.80102
Coulombic:	-41.5463

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	366.21
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.81
LogP (Chemaxon):	2.62

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