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Chemical ID: 7698521
Chemical ID:
7698521
Name [?]:
None
SMILES [?]:
c1cc(cnc1)Cn2cnc3c(c2=O)cnn3c4ccc(cc4)Cl
InChi [?]:
InChI=1/C17H12ClN5O/c18-13-3-5-14(6-4-13)23-16-15(9-21-23)17(24)22(11-20-16)10-12-2-1-7-19-8-12/h1-9,11H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,20,22,19,23,6,4,15,7,9,3,21,18,12,11,13,24,5,10,16,8,17,14/E:(3,4)(5,6)/rA:24nCCCCNCCNCNCCCOCNNCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;d9;s10;d11;s8s12;d13;s12;d15;s11s16;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12ClN5O |
All Atoms: | 36 |
Heavy Atoms: | 24 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.96088 |
Area: | 527.125 |
Solvation: | -3.21724 |
Coulombic: | -31.9685 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.15 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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