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Chemical ID: 4091165
Chemical ID:
4091165
Name [?]:
None
SMILES [?]:
CC1=NNC(=N)Nc2c1c(=O)n(c3c2cccc3)c4ccccc4
InChi [?]:
InChI=1/C18H15N5O/c1-11-15-16(20-18(19)22-21-11)13-9-5-6-10-14(13)23(17(15)24)12-7-3-2-4-8-12/h2-10H,1H3,(H3,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,16,17,20,24,15,18,2,19,14,13,9,8,10,5,6,7,3,4,12,11/E:(3,4)(7,8)/rA:24nCCNNCNNCCCONCCCCCCCCCCCC/rB:s1;d2;s3;s4;w5;s5;s7;s2d8;s9;d10;s10;s12;s8s13;d14;s15;d16;d13s17;s12;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N5O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.34164 |
Area: | 485.496 |
Solvation: | -2.79577 |
Coulombic: | -50.4489 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 317.345 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 4.02 |
LogP (Chemaxon): | 3.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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