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Chemical ID: 7354342
Chemical ID:
7354342
Name [?]:
None
SMILES [?]:
COC(=O)c1ccc(cc1)c2cc-3n(c(=N)c2C#N)CCc4c3cc5c(c4)OCO5
InChi [?]:
InChI=1/C23H17N3O4/c1-28-23(27)14-4-2-13(3-5-14)16-9-19-17-10-21-20(29-12-30-21)8-15(17)6-7-26(19)22(25)18(16)11-24/h2-5,8-10,25H,6-7,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,7,9,6,10,21,20,27,12,24,18,29,8,5,22,11,23,17,13,26,25,15,3,19,16,14,4,2,28,30/E:(2,3)(4,5)/rA:30nCOCOCCCCCCCCCNCNCCNCCCCCCCCOCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;s14;w15;d11s15;s17;t18;s14;s20;s21;s13s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17N3O4 |
All Atoms: | 47 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5339 |
Area: | 602.68 |
Solvation: | -4.53307 |
Coulombic: | -57.8328 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 399.399 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.23 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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