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Chemical ID: 5162379
Chemical ID:
5162379
Name [?]:
4-[(2-chloro-4-nitro-phenoxy)methyl]benzoic acid
SMILES [?]:
c1cc(ccc1COc2ccc(cc2Cl)[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C14H10ClNO5/c15-12-7-11(16(19)20)5-6-13(12)21-8-9-1-3-10(4-2-9)14(17)18/h1-7H,8H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,11,10,13,7,6,3,12,14,9,19,15,16,20,21,17,18,8/E:(1,2)(3,4)(17,18)(19,20)/CRV:16.5/rA:21nCCCCCCCOCCCCCCClN+OO-COO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s12;d16;s16;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10ClNO5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.44224 |
Area: | 504.607 |
Solvation: | -9.17293 |
Coulombic: | -46.228 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 307.686 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.65 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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