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Chemical ID: 4513140
Chemical ID:
4513140
Name [?]:
4-chloro-2-[(5-chloro-2-hydroxy-3-nitro-phenyl)methyl]-6-nitro-phenol
SMILES [?]:
c1c(cc(c(c1Cc2cc(cc(c2O)[N+](=O)[O-])Cl)O)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C13H8Cl2N2O6/c14-8-2-6(12(18)10(4-8)16(20)21)1-7-3-9(15)5-11(13(7)19)17(22)23/h2-5,18-19H,1H2
InChi Info:
AuxInfo=1/0/N:7,1,9,3,11,6,8,2,10,4,12,5,13,23,18,20,15,19,14,21,22,16,17/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)/CRV:16.5,17.5/rA:23nCCCCCCCCCCCCCON+OO-ClON+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;d8s12;s13;s12;d15;s15;s10;s5;s4;d20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H8Cl2N2O6 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -2.61939 |
Area: | 518.46 |
Solvation: | -15.5809 |
Coulombic: | -52.1285 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 359.118 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.61 |
LogP (Chemaxon): | 4.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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