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Chemical ID: 5543264
Chemical ID:
5543264
Name [?]:
None
SMILES [?]:
c1ccc(c(c1)OCCOC(=O)c2ccc3c(c2)nc4n(c3=O)CCC4)Cl
InChi [?]:
InChI=1/C20H17ClN2O4/c21-15-4-1-2-5-17(15)26-10-11-27-20(25)13-7-8-14-16(12-13)22-18-6-3-9-23(18)19(14)24/h1-2,4-5,7-8,12H,3,6,9-11H2
InChi Info:
AuxInfo=1/0/N:2,1,25,3,6,26,14,15,24,8,9,18,13,16,4,17,5,20,22,11,27,19,21,23,12,7,10/rA:27nCCCCCCOCCOCOCCCCCCNCNCOCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;d19;s20;s16s21;d22;s21;s24;s20s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClN2O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5553 |
Area: | 600.426 |
Solvation: | -4.45539 |
Coulombic: | -49.6017 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 384.813 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.34 |
LogP (Chemaxon): | 3.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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