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Chemical ID: 6583803
Chemical ID:
6583803
Name [?]:
(4-methoxycarbonylphenyl)methyl 4-amino-3-nitro-benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N
InChi [?]:
InChI=1/C16H14N2O6/c1-23-15(19)11-4-2-10(3-5-11)9-24-16(20)12-6-7-13(17)14(8-12)18(21)22/h2-8H,9,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,7,9,6,10,16,17,20,11,8,5,15,18,19,3,13,24,21,4,14,22,23,2,12/E:(2,3)(4,5)(21,22)/CRV:18.5/rA:24nCOCOCCCCCCCOCOCCCCCCN+OO-N/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;d21;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N2O6 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.52794 |
Area: | 552.645 |
Solvation: | -8.28819 |
Coulombic: | -68.6639 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 330.292 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.2 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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