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Chemical ID: 5164591
Chemical ID:
5164591
Name [?]:
methyl 2-[(5-chloro-2-hydroxy-phenyl)methylamino]benzoate
SMILES [?]:
COC(=O)c1ccccc1NCc2cc(ccc2O)Cl
InChi [?]:
InChI=1/C15H14ClNO3/c1-20-15(19)12-4-2-3-5-13(12)17-9-10-8-11(16)6-7-14(10)18/h2-8,17-18H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,7,8,6,9,16,17,14,12,13,15,5,10,18,3,20,11,19,4,2/rA:20nCOCOCCCCCCNCCCCCCCOCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s15;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14ClNO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.42465 |
Area: | 488.057 |
Solvation: | -2.77677 |
Coulombic: | -49.7138 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 291.729 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.96 |
LogP (Chemaxon): | 3.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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