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Chemical ID: 5258769
Chemical ID:
5258769
Name [?]:
None
SMILES [?]:
CCC1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5cc(ccc5c4)N)O
InChi [?]:
InChI=1/C20H17N3O4/c1-2-20(26)14-7-16-17-11(5-10-3-4-12(21)6-15(10)22-17)8-23(16)18(24)13(14)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,23,22,25,20,5,15,11,24,16,21,10,4,19,6,17,8,13,3,26,18,7,9,14,27,12/rA:27cCCCCCCNCOCCOCOCCCNCCCCCCCNO/rB:s1;s2;s3;s4;d5;s6;s7;d8;d4s8;s10;s11;s3s12;d13;s7;s15;s6s16;d17;s18;s19;d20;s21;d22;d19s23;d16s24;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N3O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.16639 |
Area: | 532.457 |
Solvation: | -4.14502 |
Coulombic: | -74.9719 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 363.367 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 0.63 |
LogP (Chemaxon): | 1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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