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Chemical ID: 5203593
Chemical ID:
5203593
Name [?]:
None
SMILES [?]:
C1CC2CC1C3C2C(=O)NC3=O
InChi [?]:
InChI=1/C9H11NO2/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8/h4-7H,1-3H2,(H,10,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,4,5,3,6,7,11,8,10,12,9/E:(1,2)(4,5)(6,7)(8,9)(11,12)/rA:12cCCCCCCCCONCO/rB:s1;s2;s3;s1s4;s5;s3s6;s7;d8;s8;s6s10;d11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11NO2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 5.42839 |
Area: | 305.107 |
Solvation: | -2.19928 |
Coulombic: | -27.4504 |
Bond Count [?]
All: | 14 |
Single: | 12 |
Double: | 2 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 165.189 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.52 |
LogP (Chemaxon): | 0.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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