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Chemical ID: 6117223
Chemical ID:
6117223
Name [?]:
1-(3-aminopropyl)-5-(2-chlorophenyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccccc3Cl)CCCN)O
InChi [?]:
InChI=1/C21H21ClN2O4/c1-28-14-9-7-13(8-10-14)19(25)17-18(15-5-2-3-6-16(15)22)24(12-4-11-23)21(27)20(17)26/h2-3,5-10,18,26H,4,11-12,23H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,20,25,18,21,5,7,4,8,26,24,6,3,17,22,11,16,9,12,13,23,27,15,10,28,14,2/E:(7,8)(9,10)/rA:28cCOCCCCCCCOCCCONCCCCCCCClCCCNO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s22;s15;s24;s25;s26;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21ClN2O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2529 |
Area: | 605.907 |
Solvation: | -4.89477 |
Coulombic: | -63.7489 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.855 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.32 |
LogP (Chemaxon): | -0.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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