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Chemical ID: 7286887
Chemical ID:
7286887
Name [?]:
(3-methoxyphenyl)carbamoylmethyl 4-methylamino-3-nitro-benzoate
SMILES [?]:
CNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2cccc(c2)OC
InChi [?]:
InChI=1/C17H17N3O6/c1-18-14-7-6-11(8-15(14)20(23)24)17(22)26-10-16(21)19-12-4-3-5-13(9-12)25-2/h3-9,18H,10H2,1-2H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,26,21,20,22,5,4,7,24,15,6,19,23,3,8,16,12,2,18,9,17,13,10,11,25,14/E:(23,24)/CRV:20.5/rA:26nCNCCCCCCN+OO-COOCCONCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3O6 |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.49753 |
Area: | 587.089 |
Solvation: | -10.1797 |
Coulombic: | -70.5845 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 359.333 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 2.67 |
LogP (Chemaxon): | 2.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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