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Chemical ID: 6883664
Chemical ID:
6883664
Name [?]:
(4-ethoxycarbonylphenyl)carbamoylmethyl 2-methyl-3-nitro-benzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)NC(=O)COC(=O)c2cccc(c2C)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H18N2O7/c1-3-27-18(23)13-7-9-14(10-8-13)20-17(22)11-28-19(24)15-5-4-6-16(12(15)2)21(25)26/h4-10H,3,11H2,1-2H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,25,2,21,20,22,7,11,8,10,15,24,6,9,19,23,13,4,17,12,26,14,5,18,27,28,3,16/E:(7,8)(9,10)(25,26)/CRV:21.5/rA:28nCCOCOCCCCCCNCOCOCOCCCCCCCN+OO-/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O7 |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.45341 |
Area: | 621.586 |
Solvation: | -9.08625 |
Coulombic: | -71.7126 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 386.355 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.05 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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