Chemical ID: 6424668

CC(C)(C)c1ccc(c(c1)[N+](=O)[O-])c2ccc(cc2)C(=O)O
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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Descriptor Annotations

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