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Chemical ID: 6832273
Chemical ID:
6832273
Name [?]:
2-[(3-hydroxy-2-naphthyl)carbonylamino]-3-methyl-butanoate
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)/p-1
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:21cCCCCCOO-NCOCCCCCCCCCCO/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: | C16H16NO4- |
All Atoms: | 37 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -34.0257 |
Area: | 472.023 |
Solvation: | -45.8262 |
Coulombic: | -36.8315 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 286.303 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.8 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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