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Chemical ID: 5859903
Chemical ID:
5859903
Name [?]:
2-[(3-hydroxy-2-naphthyl)carbonylamino]-3-methyl-butanoic acid
SMILES [?]:
CC(C)C(C(=O)O)NC(=O)c1cc2ccccc2cc1O
InChi [?]:
InChI=1/C16H17NO4/c1-9(2)14(16(20)21)17-15(19)12-7-10-5-3-4-6-11(10)8-13(12)18/h3-9,14,18H,1-2H3,(H,17,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,3,15,16,14,17,12,19,2,13,18,11,20,4,9,5,8,21,10,6,7/E:(1,2)(20,21)/rA:21cCCCCCOONCOCCCCCCCCCCO/rB:s1;s2;s2;s4;d5;s5;s4;s8;d9;s9;s11;d12;s13;d14;s15;d16;s13s17;d18;d11s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17NO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.80058 |
Area: | 470.417 |
Solvation: | -3.95985 |
Coulombic: | -65.5718 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 287.311 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.28 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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