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Chemical ID: 6826580
Chemical ID:
6826580
Name [?]:
9-[(2-hydroxyphenyl)methylammonio]nonanoate
SMILES [?]:
c1ccc(c(c1)C[NH2+]CCCCCCCCC(=O)[O-])O
InChi [?]:
InChI=1/C16H25NO3/c18-15-10-7-6-9-14(15)13-17-12-8-4-2-1-3-5-11-16(19)20/h6-7,9-10,17-18H,1-5,8,11-13H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:13,12,14,11,15,1,2,10,6,3,16,9,7,5,4,17,8,20,18,19/E:(19,20)/rA:20nCCCCCCCN+CCCCCCCCCOO-O/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;d17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H25NO3 |
All Atoms: | 45 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -51.3204 |
Area: | 544.213 |
Solvation: | -64.9257 |
Coulombic: | 6.44568 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 279.375 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.97 |
LogP (Chemaxon): | -0.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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