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Chemical ID: 5279356
Chemical ID:
5279356
Name [?]:
methyl 2-[[5-(2-chloro-4-nitro-phenyl)-2-furyl]carbonylamino]benzoate
SMILES [?]:
COC(=O)c1ccccc1NC(=O)c2ccc(o2)c3ccc(cc3Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H13ClN2O6/c1-27-19(24)13-4-2-3-5-15(13)21-18(23)17-9-8-16(28-17)12-7-6-11(22(25)26)10-14(12)20/h2-10H,1H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,7,8,6,9,21,20,16,15,23,22,19,5,24,10,17,14,12,3,25,11,26,13,4,27,28,2,18/E:(25,26)/CRV:22.5/rA:28nCOCOCCCCCCNCOCCCCOCCCCCCClN+OO-/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s11;d12;s12;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s24;s22;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13ClN2O6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.24957 |
Area: | 604.858 |
Solvation: | -8.87187 |
Coulombic: | -61.6486 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.769 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.4 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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