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Chemical ID: 6698260
Chemical ID:
6698260
Name [?]:
4-amino-5-chloro-2-methoxy-benzoate
SMILES [?]:
COc1cc(c(cc1C(=O)[O-])Cl)N
InChi [?]:
InChI=1/C8H8ClNO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,10H2,1H3,(H,11,12)/p-1
InChi Info:
AuxInfo=1/1/N:1,7,4,8,6,5,3,9,12,13,10,11,2/E:(11,12)/rA:13nCOCCCCCCCOO-ClN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;s5;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H7ClNO3- |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -37.918 |
Area: | 349.741 |
Solvation: | -46.6615 |
Coulombic: | -19.3164 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 200.599 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 0.88 |
LogP (Chemaxon): | 1.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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