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Chemical ID: 4564740
Chemical ID:
4564740
Name [?]:
None
SMILES [?]:
c1cc2n(c(=O)c1)CC3CC2CN(C3)c4c5c(c6cc(ccc6[nH]5)Cl)ncn4
InChi [?]:
InChI=1/C21H18ClN5O/c22-14-4-5-16-15(7-14)19-20(25-16)21(24-11-23-19)26-8-12-6-13(10-26)17-2-1-3-18(28)27(17)9-12/h1-5,7,11-13,25H,6,8-10H2
InChi Info:
AuxInfo=1/0/N:1,2,7,21,22,10,19,14,8,12,27,9,11,20,18,23,3,5,17,16,15,25,26,28,24,13,4,6/rA:28cCCCNCOCCCCCCNCCCCCCCCCCNClNCN/rB:s1;d2;s3;s4;d5;d1s5;s4;s8;s9;s3s10;s11;s12;s9s13;s13;s15;d16;s17;s18;d19;s20;d21;d18s22;s16s23;s20;s17;d26;d15s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18ClN5O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.4915 |
Area: | 550.681 |
Solvation: | -3.27553 |
Coulombic: | -45.2647 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 391.853 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.81 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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