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Chemical ID: 4442068
Chemical ID:
4442068
Name [?]:
(4-ethoxycarbonylphenyl)methyl 4-chloro-3-nitro-benzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)COC(=O)c2ccc(c(c2)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C17H14ClNO6/c1-2-24-16(20)12-5-3-11(4-6-12)10-25-17(21)13-7-8-14(18)15(9-13)19(22)23/h3-9H,2,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,8,10,7,11,17,18,21,12,9,6,16,19,20,4,14,25,22,5,15,23,24,3,13/E:(3,4)(5,6)(22,23)/CRV:19.5/rA:25nCCOCOCCCCCCCOCOCCCCCCN+OO-Cl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;d22;s22;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14ClNO6 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.05363 |
Area: | 590.41 |
Solvation: | -8.70662 |
Coulombic: | -50.9189 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 363.749 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.42 |
LogP (Chemaxon): | 3.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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