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Chemical ID: 6836802
Chemical ID:
6836802
Name [?]:
benzyl 2-chloro-5-nitro-benzoate
SMILES [?]:
c1ccc(cc1)COC(=O)c2cc(ccc2Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H10ClNO4/c15-13-7-6-11(16(18)19)8-12(13)14(17)20-9-10-4-2-1-3-5-10/h1-8H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,14,15,12,7,4,13,11,16,9,17,18,10,19,20,8/E:(2,3)(4,5)(18,19)/CRV:16.5/rA:20nCCCCCCCOCOCCCCCCClN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s13;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10ClNO4 |
All Atoms: | 30 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.42698 |
Area: | 482.648 |
Solvation: | -7.63922 |
Coulombic: | -31.6763 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 291.686 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.06 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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