Chemical ID: 5353499

Cc1cccc(c1)C(=O)OCc2ccccc2[N+](=O)[O-]
Chemical ID:
5353499
Name [?]:
(2-nitrophenyl)methyl 3-methylbenzoate
SMILES [?]:
Cc1cccc(c1)C(=O)OCc2ccccc2[N+](=O)[O-]
InChi [?]:
InChI=1/C15H13NO4/c1-11-5-4-7-12(9-11)15(17)20-10-13-6-2-3-8-14(13)16(18)19/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,4,3,13,5,16,7,11,2,6,12,17,8,18,9,19,20,10/E:(18,19)/CRV:16.5/rA:20nCCCCCCCCOOCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H13NO4
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:5.45399
Area:466.871
Solvation:-6.21779
Coulombic:-35.3694
Bond Count [?]
All:21
Single:13
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:271.268
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.87
LogP (Chemaxon):3.79

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Descriptor Annotations

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