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Chemical ID: 4133482
Chemical ID:
4133482
Name [?]:
4-(3,4-dimethoxybenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5-(3-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1OC)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCCN4CCOCC4)O
InChi [?]:
InChI=1/C26H29N3O8/c1-35-20-8-7-18(16-21(20)36-2)24(30)22-23(17-5-3-6-19(15-17)29(33)34)28(26(32)25(22)31)10-4-9-27-11-13-37-14-12-27/h3,5-8,15-16,23,31H,4,9-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,21,29,20,22,5,4,30,28,32,36,33,35,24,7,19,6,23,3,8,13,18,11,14,15,31,17,25,12,37,16,26,27,2,9,34/E:(11,12)(13,14)(33,34)/CRV:29.5/rA:37cCOCCCCCCOCCOCCCONCCCCCCCN+OO-CCCNCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;d25;s25;s17;s28;s29;s30;s31;s32;s33;s34;s31s35;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29N3O8 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.23502 |
Area: | 766.522 |
Solvation: | -14.928 |
Coulombic: | -79.5823 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 511.524 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 11 |
XLogP: | 2.34 |
LogP (Chemaxon): | -0.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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