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Chemical ID: 7049549
Chemical ID:
7049549
Name [?]:
4-benzo[1,3]dioxol-5-ylcarbonyl-3-hydroxy-1-(3-morpholinopropyl)-5-(3-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C25H25N3O8/c29-23(17-5-6-19-20(14-17)36-15-35-19)21-22(16-3-1-4-18(13-16)28(32)33)27(25(31)24(21)30)8-2-7-26-9-11-34-12-10-26/h1,3-6,13-14,22,30H,2,7-12,15H2
InChi Info:
AuxInfo=1/0/N:1,17,2,6,29,30,18,16,20,24,21,23,4,33,35,3,28,5,31,32,11,10,26,12,13,19,15,7,27,25,14,8,9,22,36,34/E:(9,10)(11,12)(32,33)/CRV:28.5/rA:36cCCCCCCN+OO-CCCCONCCCNCCOCCOCOCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s19;s20;s21;s22;s19s23;s12;s11;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25N3O8 |
All Atoms: | 61 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.04561 |
Area: | 701.998 |
Solvation: | -13.5044 |
Coulombic: | -81.3124 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 495.481 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 11 |
XLogP: | 2.54 |
LogP (Chemaxon): | -0.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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