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Chemical ID: 6650955
Chemical ID:
6650955
Name [?]:
2-[(4-allyloxy-3-chloro-phenyl)methylamino]benzoic acid
SMILES [?]:
C=CCOc1ccc(cc1Cl)CNc2ccccc2C(=O)O
InChi [?]:
InChI=1/C17H16ClNO3/c1-2-9-22-16-8-7-12(10-14(16)18)11-19-15-6-4-3-5-13(15)17(20)21/h2-8,10,19H,1,9,11H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,15,7,6,3,9,12,8,19,10,14,5,20,11,13,21,22,4/E:(20,21)/rA:22nCCCOCCCCCCClCNCCCCCCCOO/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s8;s12;s13;s14;d15;s16;d17;d14s18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16ClNO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.94337 |
Area: | 534.428 |
Solvation: | -3.41734 |
Coulombic: | -50.6584 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 317.767 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.79 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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