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Chemical ID: 4151531
Chemical ID:
4151531
Name [?]:
N-(2-methyl-5-nitro-phenyl)-4-phenoxy-butanamide
SMILES [?]:
Cc1ccc(cc1NC(=O)CCCOc2ccccc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H18N2O4/c1-13-9-10-14(19(21)22)12-16(13)18-17(20)8-5-11-23-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,12,16,20,11,3,4,13,6,2,5,15,7,9,8,21,10,22,23,14/E:(3,4)(6,7)(21,22)/CRV:19.5/rA:23nCCCCCCCNCOCCCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s5;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N2O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.11761 |
Area: | 539.469 |
Solvation: | -9.36912 |
Coulombic: | -38.9435 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 314.336 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.19 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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