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Chemical ID: 7015796
Chemical ID:
7015796
Name [?]:
4-(3-butoxybenzoyl)-3-hydroxy-1-(2-morpholinoethyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN4CCOCC4)O
InChi [?]:
InChI=1/C27H31N3O7/c1-2-3-15-37-22-6-4-5-20(18-22)25(31)23-24(19-7-9-21(10-8-19)30(34)35)29(27(33)26(23)32)12-11-28-13-16-36-17-14-28/h4-10,18,24,32H,2-3,11-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,8,9,7,21,25,22,24,30,29,32,36,4,33,35,11,20,10,23,6,14,19,12,15,16,31,18,26,13,37,17,27,28,34,5/E:(7,8)(9,10)(13,14)(16,17)(34,35)/CRV:30.5/rA:37cCCCCOCCCCCCCOCCCONCCCCCCCN+OO-CCNCCOCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s18;s29;s30;s31;s32;s33;s34;s31s35;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31N3O7 |
All Atoms: | 68 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.07887 |
Area: | 787.13 |
Solvation: | -12.5994 |
Coulombic: | -74.8957 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 509.551 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 3.69 |
LogP (Chemaxon): | 1.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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