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Chemical ID: 4959410
Chemical ID:
4959410
Name [?]:
2-acetamidoheptanoic acid
SMILES [?]:
CCCCCC(C(=O)O)NC(=O)C
InChi [?]:
InChI=1/C9H17NO3/c1-3-4-5-6-8(9(12)13)10-7(2)11/h8H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,13,2,3,4,5,11,6,7,10,12,8,9/E:(12,13)/rA:13cCCCCCCCOONCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s6;s10;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H17NO3 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.99027 |
Area: | 390.203 |
Solvation: | -2.76481 |
Coulombic: | -47.1529 |
Bond Count [?]
All: | 12 |
Single: | 10 |
Double: | 2 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 187.236 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.68 |
LogP (Chemaxon): | 0.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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