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Chemical ID: 5353499
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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