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Chemical ID: 5609393

Chemical ID:

5609393

Name [?]:

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

SMILES [?]:

CC(C)OC(=O)c1cccc(n1)C(=O)Nc2ccc(cc2)Br

InChi [?]:

InChI=1/C16H15BrN2O3/c1-10(2)22-16(21)14-5-3-4-13(19-14)15(20)18-12-8-6-11(17)7-9-12/h3-10H,1-2H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,3,9,10,8,18,20,17,21,2,19,16,11,7,13,5,22,15,12,14,6,4/E:(1,2)(6,7)(8,9)/rA:22nCCCOCOCCCCCNCONCCCCCCBr/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;d7s11;s11;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₅BrN₂O₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9371
Area:	530.472
Solvation:	-2.32466
Coulombic:	-49.9732

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	363.206
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.54
LogP (Chemaxon):	3.68

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