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Chemical ID: 6875979
Chemical ID:
6875979
Name [?]:
(4-methoxyphenyl)carbamoylmethyl 2-methyl-3-nitro-benzoate
SMILES [?]:
Cc1c(cccc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(cc2)OC
InChi [?]:
InChI=1/C17H16N2O6/c1-11-14(4-3-5-15(11)19(22)23)17(21)25-10-16(20)18-12-6-8-13(24-2)9-7-12/h3-9H,10H2,1-2H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,25,5,4,6,19,23,20,22,14,2,18,21,3,7,15,11,17,8,16,12,9,10,24,13/E:(6,7)(8,9)(22,23)/CRV:19.5/rA:25nCCCCCCCN+OO-COOCCONCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s3;d11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O6 |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.23861 |
Area: | 553.704 |
Solvation: | -9.60398 |
Coulombic: | -58.7017 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 344.319 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.61 |
LogP (Chemaxon): | 2.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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