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Chemical ID: 5610395

Chemical ID:

5610395

Name [?]:

ethyl 6-[(4-bromophenyl)carbamoyl]pyridine-2-carboxylate

SMILES [?]:

CCOC(=O)c1cccc(n1)C(=O)Nc2ccc(cc2)Br

InChi [?]:

InChI=1/C15H13BrN2O3/c1-2-21-15(20)13-5-3-4-12(18-13)14(19)17-11-8-6-10(16)7-9-11/h3-9H,2H2,1H3,(H,17,19)

InChi Info:

AuxInfo=1/1/N:1,2,8,9,7,17,19,16,20,18,15,10,6,12,4,21,14,11,13,5,3/E:(6,7)(8,9)/rA:21nCCOCOCCCCCNCONCCCCCCBr/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₃BrN₂O₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4233
Area:	513.367
Solvation:	-2.41083
Coulombic:	-49.714

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	349.179
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.08
LogP (Chemaxon):	3.27

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value