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Chemical ID: 5805380
Chemical ID:
5805380
Name [?]:
3-hydroxy-1-(3-hydroxypropyl)-4-(4-nitrobenzoyl)-5-(3-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C2C(=C(C(=O)N2CCCO)O)C(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H17N3O8/c24-10-2-9-21-17(13-3-1-4-15(11-13)23(30)31)16(19(26)20(21)27)18(25)12-5-7-14(8-6-12)22(28)29/h1,3-8,11,17,24,26H,2,9-10H2
InChi Info:
AuxInfo=1/0/N:1,17,2,6,24,28,25,27,16,18,4,23,3,26,5,11,10,21,12,13,15,29,7,19,22,20,14,30,31,8,9/E:(5,6)(7,8)(28,29)(30,31)/CRV:22.5,23.5/rA:31cCCCCCCN+OO-CCCCONCCCOOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s12;s11;d21;s21;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N3O8 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -1.03974 |
Area: | 656.541 |
Solvation: | -17.4533 |
Coulombic: | -80.0679 |
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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