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Chemical ID: 5644812
Chemical ID:
5644812
Name [?]:
methyl 6-[(4-bromophenyl)carbamoyl]pyridine-2-carboxylate
SMILES [?]:
COC(=O)c1cccc(n1)C(=O)Nc2ccc(cc2)Br
InChi [?]:
InChI=1/C14H11BrN2O3/c1-20-14(19)12-4-2-3-11(17-12)13(18)16-10-7-5-9(15)6-8-10/h2-8H,1H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,7,8,6,16,18,15,19,17,14,9,5,11,3,20,13,10,12,4,2/E:(5,6)(7,8)/rA:20nCOCOCCCCCNCONCCCCCCBr/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11BrN2O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.65691 |
Area: | 486.143 |
Solvation: | -2.49668 |
Coulombic: | -49.3964 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.153 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.65 |
LogP (Chemaxon): | 2.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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