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Chemical ID: 4513648
Chemical ID:
4513648
Name [?]:
1-(1,1-dimethylpropyl)-4-(4-nitrophenoxy)-benzene
SMILES [?]:
CCC(C)(C)c1ccc(cc1)Oc2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H19NO3/c1-4-17(2,3)13-5-9-15(10-6-13)21-16-11-7-14(8-12-16)18(19)20/h5-12H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,4,5,2,7,11,15,17,8,10,14,18,6,16,9,13,3,19,20,21,12/E:(2,3)(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:18.5/rA:21nCCCCCCCCCCCOCCCCCCN+OO-/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.1329 |
Area: | 488.439 |
Solvation: | -7.07808 |
Coulombic: | -21.373 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 285.338 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.66 |
LogP (Chemaxon): | 5.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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