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Chemical ID: 3964592
Chemical ID:
3964592
Name [?]:
None
SMILES [?]:
c1ccnc(c1)NC(=O)Nc2cccc3c2C4CCCN4C3=O
InChi [?]:
InChI=1/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)
InChi Info:
AuxInfo=1/1/N:1,2,13,19,14,12,18,6,3,20,15,11,17,5,16,22,8,4,10,7,21,23,9/rA:23cCCCNCCNCONCCCCCCCCCCNCO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;s17;s18;s19;s17s20;s15s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N4O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.08526 |
Area: | 490.954 |
Solvation: | -4.18858 |
Coulombic: | -54.5017 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 308.335 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.8 |
LogP (Chemaxon): | 2.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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