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Chemical ID: 7017668
Chemical ID:
7017668
Name [?]:
1-(3-diethylaminopropyl)-3-hydroxy-5-(4-nitrophenyl)-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCCN(CC)CC)O
InChi [?]:
InChI=1/C27H33N3O6/c1-4-17-36-22-10-7-9-20(18-22)25(31)23-24(19-11-13-21(14-12-19)30(34)35)29(27(33)26(23)32)16-8-15-28(5-2)6-3/h7,9-14,18,24,32H,4-6,8,15-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,33,35,2,32,34,7,29,8,6,20,24,21,23,30,28,3,10,19,9,22,5,13,18,11,14,15,31,17,25,12,36,16,26,27,4/E:(2,3)(5,6)(11,12)(13,14)(34,35)/CRV:30.5/rA:36cCCCOCCCCCCCOCCCONCCCCCCCN+OO-CCCNCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s17;s28;s29;s30;s31;s32;s31;s34;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33N3O6 |
All Atoms: | 69 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.47475 |
Area: | 789.655 |
Solvation: | -11.2666 |
Coulombic: | -67.0184 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 495.568 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.72 |
LogP (Chemaxon): | 0.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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