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Chemical ID: 5805379
Chemical ID:
5805379
Name [?]:
3-hydroxy-1-(3-hydroxypropyl)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
c1cc(ccc1C2C(=C(C(=O)N2CCCO)O)C(=O)c3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C20H17N3O8/c24-11-1-10-21-17(12-2-6-14(7-3-12)22(28)29)16(19(26)20(21)27)18(25)13-4-8-15(9-5-13)23(30)31/h2-9,17,24,26H,1,10-11H2
InChi Info:
AuxInfo=1/0/N:14,1,5,21,25,2,4,22,24,13,15,6,20,3,23,8,7,18,9,10,12,29,26,16,19,17,11,30,31,27,28/E:(2,3)(4,5)(6,7)(8,9)(28,29)(30,31)/CRV:22.5,23.5/rA:31cCCCCCCCCCCONCCCOOCOCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s7s10;s12;s13;s14;s15;s9;s8;d18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;s3;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N3O8 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -0.736309 |
Area: | 657.052 |
Solvation: | -17.1626 |
Coulombic: | -80.6594 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 427.364 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 11 |
XLogP: | 2.39 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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