Chemical ID: 4442068

CCOC(=O)c1ccc(cc1)COC(=O)c2ccc(c(c2)[N+](=O)[O-])Cl
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

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Descriptor Annotations

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