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Chemical ID: 3970079
Chemical ID:
3970079
Name [?]:
2-[2-(4-chloro-3,5-dimethyl-phenoxy)acetyl]amino-3-(4-hydroxyphenyl)-propanamide
SMILES [?]:
Cc1cc(cc(c1Cl)C)OCC(=O)NC(Cc2ccc(cc2)O)C(=O)N
InChi [?]:
InChI=1/C19H21ClN2O4/c1-11-7-15(8-12(2)18(11)20)26-10-17(24)22-16(19(21)25)9-13-3-5-14(23)6-4-13/h3-8,16,23H,9-10H2,1-2H3,(H2,21,25)(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,9,18,22,19,21,3,5,16,11,2,6,17,20,4,15,12,7,24,8,26,14,23,13,25,10/E:(1,2)(3,4)(5,6)(7,8)(11,12)/rA:26cCCCCCCCClCOCCONCCCCCCCCOCON/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;d12;s12;s14;s15;s16;s17;d18;s19;d20;d17s21;s20;s15;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21ClN2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.65972 |
Area: | 605.026 |
Solvation: | -6.46594 |
Coulombic: | -69.7534 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 376.834 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 6 |
XLogP: | 2.4 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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