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Chemical ID: 4563770
Chemical ID:
4563770
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)CNC(=O)c2c(c3cccc4c3n(c2=O)CC4)O
InChi [?]:
InChI=1/C20H18N2O4/c1-26-14-7-5-12(6-8-14)11-21-19(24)16-18(23)15-4-2-3-13-9-10-22(17(13)15)20(16)25/h2-8,23H,9-11H2,1H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,17,18,16,5,7,4,8,25,24,9,6,19,3,15,13,20,14,11,22,10,21,26,12,23,2/E:(5,6)(7,8)/rA:26nCOCCCCCCCNCOCCCCCCCCNCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;d13;s14;s15;d16;s17;d18;d15s19;s20;s13s21;d22;s21;s19s24;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.1408 |
Area: | 549.465 |
Solvation: | -4.59583 |
Coulombic: | -61.3906 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 350.368 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.53 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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