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Chemical ID: 6687351
Chemical ID:
6687351
Name [?]:
3-benzyloxy-3-oxo-propanoic acid
SMILES [?]:
c1ccc(cc1)COC(=O)CC(=O)O
InChi [?]:
InChI=1/C10H10O4/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,11,7,4,12,9,13,14,10,8/E:(2,3)(4,5)(11,12)/rA:14nCCCCCCCOCOCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10O4 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.76259 |
Area: | 376.642 |
Solvation: | -3.65347 |
Coulombic: | -43.4194 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 194.184 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.73 |
LogP (Chemaxon): | 1.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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