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Chemical ID: 7132376
Chemical ID:
7132376
Name [?]:
4-benzoyl-3-hydroxy-5-(4-nitrophenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CC[NH+]4CCOCC4)O
InChi [?]:
InChI=1/C23H23N3O6/c27-21(17-4-2-1-3-5-17)19-20(16-6-8-18(9-7-16)26(30)31)25(23(29)22(19)28)11-10-24-12-14-32-15-13-24/h1-9,20,28H,10-15H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,16,20,17,19,25,24,27,31,28,30,15,4,18,9,14,7,10,11,26,13,21,8,32,12,22,23,29/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(30,31)/CRV:26.5/rA:32cCCCCCCCOCCCONCCCCCCCN+OO-CCN+CCOCCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;d9;s10;d11;s11;s9s13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s13;s24;s25;s26;s27;s28;s29;s26s30;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N3O6+ |
All Atoms: | 56 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -29.8755 |
Area: | 651.183 |
Solvation: | -46.1551 |
Coulombic: | -25.4546 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 438.453 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 2.42 |
LogP (Chemaxon): | 0.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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