Chemical ID: 4564740

c1cc2n(c(=O)c1)CC3CC2CN(C3)c4c5c(c6cc(ccc6[nH]5)Cl)ncn4
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

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Descriptor Annotations

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