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Chemical ID: 4935233
Chemical ID:
4935233
Name [?]:
None
SMILES [?]:
CCC1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccccc5c4)N
InChi [?]:
InChI=1/C20H17N3O3/c1-2-20(21)14-8-16-17-12(7-11-5-3-4-6-15(11)22-17)9-23(16)18(24)13(14)10-26-19(20)25/h3-8H,2,9-10,21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,22,21,23,20,25,5,15,11,24,16,10,4,19,6,17,8,13,3,26,18,7,9,14,12/rA:26cCCCCCCNCOCCOCOCCCNCCCCCCCN/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;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N3O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.54978 |
Area: | 516.195 |
Solvation: | -3.35508 |
Coulombic: | -54.4328 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 347.367 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.38 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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