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Chemical ID: 6478086
Chemical ID:
6478086
Name [?]:
tert-butyl 3-(4-nitrophenyl)propanoate
SMILES [?]:
CC(C)(C)OC(=O)CCc1ccc(cc1)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H17NO4/c1-13(2,3)18-12(15)9-6-10-4-7-11(8-5-10)14(16)17/h4-5,7-8H,6,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,11,15,9,12,14,8,10,13,6,2,16,7,17,18,5/E:(1,2,3)(4,5)(7,8)(16,17)/CRV:14.5/rA:18nCCCCOCOCCCCCCCCN+OO-/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.26719 |
Area: | 457.212 |
Solvation: | -7.1631 |
Coulombic: | -30.9096 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 251.278 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.01 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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