Chemical ID: 4956653

COc1cc(cc(c1O)Cl)C=CC(=O)O
Chemical ID:
4956653
Name [?]:
3-(3-chloro-4-hydroxy-5-methoxy-phenyl)prop-2-enoic acid
SMILES [?]:
COc1cc(cc(c1O)Cl)C=CC(=O)O
InChi [?]:
InChI=1/C10H9ClO4/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,14H,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,11,12,6,4,5,7,3,13,8,10,14,15,9,2/E:(12,13)/rA:15nCOCCCCCCOClCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s5;w11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H9ClO4
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:5.21156
Area:382.403
Solvation:-4.3485
Coulombic:-50.4192
Bond Count [?]
All:15
Single:10
Double:5
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:228.629
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:2.04
LogP (Chemaxon):2.13

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