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Chemical ID: 6424668
Chemical ID:
6424668
Name [?]:
4-(2-nitro-4-tert-butyl-phenyl)benzoic acid
SMILES [?]:
CC(C)(C)c1ccc(c(c1)[N+](=O)[O-])c2ccc(cc2)C(=O)O
InChi [?]:
InChI=1/C17H17NO4/c1-17(2,3)13-8-9-14(15(10-13)18(21)22)11-4-6-12(7-5-11)16(19)20/h4-10H,1-3H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,3,4,15,19,16,18,6,7,10,14,17,5,8,9,20,2,11,21,22,12,13/E:(1,2,3)(4,5)(6,7)(19,20)(21,22)/CRV:18.5/rA:22nCCCCCCCCCCN+OO-CCCCCCCOO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;d11;s11;s8;s14;d15;s16;d17;d14s18;s17;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.63485 |
Area: | 493.371 |
Solvation: | -6.69942 |
Coulombic: | -42.9109 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 299.321 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.16 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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