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Chemical ID: 4166585
Chemical ID:
4166585
Name [?]:
4-methyl-2H-phthalazin-1-one
SMILES [?]:
Cc1c2ccccc2c(=O)[nH]n1
InChi [?]:
InChI=1/C9H8N2O/c1-6-7-4-2-3-5-8(7)9(12)11-10-6/h2-5H,1H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,7,2,3,8,9,12,11,10/rA:12nCCCCCCCCCONN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;d2s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N2O |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.16136 |
Area: | 310.601 |
Solvation: | -1.60367 |
Coulombic: | -20.8287 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 160.173 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.12 |
LogP (Chemaxon): | 1.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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