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Chemical ID: 5721209
Chemical ID:
5721209
Name [?]:
[1-(3-dimethylammoniopropyl)-2-(2-fluorophenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)methanolate
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(c2ccc3c(c2)OCCO3)[O-])C(=O)C1=O)c4ccccc4F
InChi [?]:
InChI=1/C24H25FN2O5/c1-26(2)10-5-11-27-21(16-6-3-4-7-17(16)25)20(23(29)24(27)30)22(28)15-8-9-18-19(14-15)32-13-12-31-18/h3-4,6-9,14,21,28H,5,10-13H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,3,28,29,5,27,30,12,13,4,6,19,18,16,11,26,31,14,15,9,8,10,22,24,32,2,7,21,23,25,20,17/E:(1,2)/rA:32cCN+CCCCNCCCCCCCCCOCCOO-COCOCCCCCCF/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s18;s14s19;s10;s9;d22;s7s22;d24;s8;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25FN2O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -42.4383 |
Area: | 600.177 |
Solvation: | -57.4427 |
Coulombic: | -24.5242 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 440.464 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.55 |
LogP (Chemaxon): | -1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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