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Chemical ID: 6622388
Chemical ID:
6622388
Name [?]:
3-(4-benzyloxy-3-chloro-phenyl)propanoic acid
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2Cl)CCC(=O)O
InChi [?]:
InChI=1/C16H15ClO3/c17-14-10-12(7-9-16(18)19)6-8-15(14)20-11-13-4-2-1-3-5-13/h1-6,8,10H,7,9,11H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,11,16,10,17,13,7,12,4,14,9,18,15,19,20,8/E:(2,3)(4,5)(18,19)/rA:20nCCCCCCCOCCCCCCClCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;s12;s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15ClO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.97646 |
Area: | 507.074 |
Solvation: | -3.70038 |
Coulombic: | -35.8778 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 290.741 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.87 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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