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Chemical ID: 6437626
Chemical ID:
6437626
Name [?]:
None
SMILES [?]:
CC(=CCn1c(=O)c2c(nc3n2CCN3c4ccc(cc4)OC)n(c1=O)C)Cl
InChi [?]:
InChI=1/C19H20ClN5O3/c1-12(20)8-9-25-17(26)15-16(22(2)19(25)27)21-18-23(10-11-24(15)18)13-4-6-14(28-3)7-5-13/h4-8H,9-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,23,17,21,18,20,3,4,14,13,2,16,19,8,9,6,11,25,28,10,24,15,12,5,7,26,22/E:(4,5)(6,7)/rA:28nCCCCNCOCCNCNCCNCCCCCCOCNCOCCl/rB:s1;w2;s3;s4;s5;d6;s6;d8;s9;d10;s8s11;s12;s13;s11s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s9;s5s24;d25;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20ClN5O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0234 |
Area: | 594.608 |
Solvation: | -3.84176 |
Coulombic: | -62.849 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 401.847 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.77 |
LogP (Chemaxon): | 3.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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