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Chemical ID: 6425980
Chemical ID:
6425980
Name [?]:
7-tert-butyl-3H-pteridin-4-one
SMILES [?]:
CC(C)(C)c1cnc2c(=O)[nH]cnc2n1
InChi [?]:
InChI=1/C10H12N4O/c1-10(2,3)6-4-11-7-8(14-6)12-5-13-9(7)15/h4-5H,1-3H3,(H,12,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,3,4,6,12,5,8,14,9,2,7,13,11,15,10/E:(1,2,3)/rA:15nCCCCCCNCCONCNCN/rB:s1;s2;s2;s2;s5;d6;s7;s8;d9;s9;s11;d12;d8s13;d5s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H12N4O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.86998 |
Area: | 366.182 |
Solvation: | -2.28457 |
Coulombic: | -37.863 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 204.229 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 0.56 |
LogP (Chemaxon): | 0.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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