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Chemical ID: 6799078
Chemical ID:
6799078
Name [?]:
6-[(3-phenoxyphenyl)methylammonio]hexanoate
SMILES [?]:
c1ccc(cc1)Oc2cccc(c2)C[NH2+]CCCCCC(=O)[O-]
InChi [?]:
InChI=1/C19H23NO3/c21-19(22)12-5-2-6-13-20-15-16-8-7-11-18(14-16)23-17-9-3-1-4-10-17/h1,3-4,7-11,14,20H,2,5-6,12-13,15H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,18,2,6,19,17,10,11,3,5,9,20,16,13,14,12,4,8,21,15,22,23,7/E:(3,4)(9,10)(21,22)/rA:23nCCCCCCOCCCCCCCN+CCCCCCOO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;s16;s17;s18;s19;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23NO3 |
All Atoms: | 46 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -45.5249 |
Area: | 568.964 |
Solvation: | -59.749 |
Coulombic: | 8.74987 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 313.391 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.15 |
LogP (Chemaxon): | 0.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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