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Chemical ID: 6467239
Chemical ID:
6467239
Name [?]:
None
SMILES [?]:
COc1cc(ccc1OCC#N)C=NNC(=O)c2cc3c4ccccc4ccc3o2
InChi [?]:
InChI=1/C23H17N3O4/c1-28-21-12-15(6-8-20(21)29-11-10-24)14-25-26-23(27)22-13-18-17-5-3-2-4-16(17)7-9-19(18)30-22/h2-9,12-14H,11H2,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,22,6,27,7,28,11,10,4,19,13,5,26,21,20,29,8,3,18,16,12,14,15,17,2,9,30/rA:30nCOCCCCCCOCCNCNNCOCCCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;t11;s5;w13;s14;s15;d16;s16;d18;s19;s20;s21;d22;s23;d24;d21s25;s26;d27;d20s28;s18s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17N3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.83421 |
Area: | 639.566 |
Solvation: | -7.15495 |
Coulombic: | -46.5208 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.399 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.37 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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