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Chemical ID: 4733900
Chemical ID:
4733900
Name [?]:
4-methoxycarbonylbenzoic acid
SMILES [?]:
COC(=O)c1ccc(cc1)C(=O)O
InChi [?]:
InChI=1/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,7,9,6,10,8,5,11,3,12,13,4,2/E:(2,3)(4,5)(10,11)/rA:13nCOCOCCCCCCCOO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8O4 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.44604 |
Area: | 350.325 |
Solvation: | -2.3121 |
Coulombic: | -47.8443 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 180.157 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.57 |
LogP (Chemaxon): | 1.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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