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Chemical ID: 6882598
Chemical ID:
6882598
Name [?]:
p-tolylmethyl 2-chloro-5-nitro-benzoate
SMILES [?]:
Cc1ccc(cc1)COC(=O)c2cc(ccc2Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H12ClNO4/c1-10-2-4-11(5-3-10)9-21-15(18)13-8-12(17(19)20)6-7-14(13)16/h2-8H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,15,16,13,8,2,5,14,12,17,10,18,19,11,20,21,9/E:(2,3)(4,5)(19,20)/CRV:17.5/rA:21nCCCCCCCCOCOCCCCCCClN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s14;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12ClNO4 |
All Atoms: | 33 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.03527 |
Area: | 507.956 |
Solvation: | -7.66363 |
Coulombic: | -31.4259 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 305.713 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.5 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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