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Chemical ID: 7014950
Chemical ID:
7014950
Name [?]:
1-(3-dimethylaminopropyl)-3-hydroxy-5-(3-hydroxyphenyl)-4-(3-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3cccc(c3)O
InChi [?]:
InChI=1/C23H26N2O5/c1-24(2)11-6-12-25-20(15-7-4-9-17(26)13-15)19(22(28)23(25)29)21(27)16-8-5-10-18(14-16)30-3/h4-5,7-10,13-14,20,26,28H,6,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,23,26,18,5,25,17,27,19,4,6,29,21,24,16,28,20,9,8,14,10,11,2,7,30,15,13,12,22/E:(1,2)/rA:30cCNCCCCNCCCCOOCOCCCCCCOCCCCCCCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s20;s22;s8;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O5 |
All Atoms: | 56 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.74765 |
Area: | 657.453 |
Solvation: | -6.68867 |
Coulombic: | -70.4412 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 410.463 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.92 |
LogP (Chemaxon): | -1.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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