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Chemical ID: 6424666
Chemical ID:
6424666
Name [?]:
methyl 4-(4-methyl-2-nitro-phenyl)benzoate
SMILES [?]:
Cc1ccc(c(c1)[N+](=O)[O-])c2ccc(cc2)C(=O)OC
InChi [?]:
InChI=1/C15H13NO4/c1-10-3-8-13(14(9-10)16(18)19)11-4-6-12(7-5-11)15(17)20-2/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,3,12,16,13,15,4,7,2,11,14,5,6,17,8,18,9,10,19/E:(4,5)(6,7)(18,19)/CRV:16.5/rA:20nCCCCCCCN+OO-CCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;s11;d12;s13;d14;d11s15;s14;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13NO4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.60582 |
Area: | 458.734 |
Solvation: | -6.86254 |
Coulombic: | -34.2964 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 271.268 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.1 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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