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Chemical ID: 7186913
Chemical ID:
7186913
Name [?]:
4-(4-allyloxybenzoyl)-5-(4-chlorophenyl)-3-hydroxy-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5H-pyrrol-2-one
SMILES [?]:
C=CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Cl)CC[NH+]4CCOCC4)O
InChi [?]:
InChI=1/C26H27ClN2O5/c1-2-15-34-21-9-5-19(6-10-21)24(30)22-23(18-3-7-20(27)8-4-18)29(26(32)25(22)31)12-11-28-13-16-33-17-14-28/h2-10,23,31H,1,11-17H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,20,24,7,9,21,23,6,10,27,26,29,33,3,30,32,19,8,22,5,13,18,11,14,15,25,28,17,12,34,16,31,4/E:(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)/rA:34cCCCOCCCCCCCOCCCONCCCCCCCClCCN+CCOCCO/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;s27;s28;s29;s30;s31;s28s32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28ClN2O5+ |
All Atoms: | 62 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.9747 |
Area: | 721.945 |
Solvation: | -39.0233 |
Coulombic: | -26.1935 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 483.964 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.8 |
LogP (Chemaxon): | 1.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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