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Chemical ID: 6608576
Chemical ID:
6608576
Name [?]:
methyl 5-(5-chloro-2-hydroxy-benzoyl)-2-imino-pyran-3-carboxylate
SMILES [?]:
COC(=O)c1cc(coc1=N)C(=O)c2cc(ccc2O)Cl
InChi [?]:
InChI=1/C14H10ClNO5/c1-20-14(19)10-4-7(6-21-13(10)16)12(18)9-5-8(15)2-3-11(9)17/h2-6,16-17H,1H3
InChi Info:
AuxInfo=1/0/N:1,17,18,6,15,8,7,16,14,5,19,12,10,3,21,11,20,13,4,2,9/rA:21nCOCOCCCCOCNCOCCCCCCOCl/rB:s1;s2;d3;s3;d5;s6;d7;s8;s5s9;w10;s7;d12;s12;s14;d15;s16;d17;d14s18;s19;s16;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10ClNO5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.89347 |
Area: | 489.098 |
Solvation: | -4.33398 |
Coulombic: | -62.9129 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 307.686 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.8 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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