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Chemical ID: 6363840
Chemical ID:
6363840
Name [?]:
4-(4-chloro-2-methyl-phenoxy)-N-(2-methoxy-5-nitro-phenyl)-butanamide
SMILES [?]:
Cc1cc(ccc1OCCCC(=O)Nc2cc(ccc2OC)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C18H19ClN2O5/c1-12-10-13(19)5-7-16(12)26-9-3-4-18(22)20-15-11-14(21(23)24)6-8-17(15)25-2/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,22,10,11,5,18,6,19,9,3,16,2,4,17,15,7,20,12,26,14,23,13,24,25,21,8/E:(23,24)/CRV:21.5/rA:26nCCCCCCCOCCCCONCCCCCCOCN+OO-Cl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s21;s17;d23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19ClN2O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.70479 |
Area: | 613.249 |
Solvation: | -9.62643 |
Coulombic: | -45.9828 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 378.807 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.72 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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