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Chemical ID: 4464363
Chemical ID:
4464363
Name [?]:
dimethyl 2-[[5-(2-chloro-4-nitro-phenyl)-2-furyl]carbonylamino]benzene-1,4-dicarboxylate
SMILES [?]:
COC(=O)c1ccc(c(c1)NC(=O)c2ccc(o2)c3ccc(cc3Cl)[N+](=O)[O-])C(=O)OC
InChi [?]:
InChI=1/C21H15ClN2O8/c1-30-20(26)11-3-5-14(21(27)31-2)16(9-11)23-19(25)18-8-7-17(32-18)13-6-4-12(24(28)29)10-15(13)22/h3-10H,1-2H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,32,6,21,7,20,16,15,10,23,5,22,19,8,24,9,17,14,12,3,29,25,11,26,13,4,30,27,28,2,31,18/E:(28,29)/CRV:24.5/rA:32nCOCOCCCCCCNCOCCCCOCCCCCCClN+OO-COOC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s24;s22;d26;s26;s8;d29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15ClN2O8 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.14869 |
Area: | 681.848 |
Solvation: | -9.89752 |
Coulombic: | -80.0821 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 458.805 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.34 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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