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Chemical ID: 7244026
Chemical ID:
7244026
Name [?]:
3-(1-adamantylcarbonylamino)propanoic acid
SMILES [?]:
C1C2CC3CC1CC(C2)(C3)C(=O)NCCC(=O)O
InChi [?]:
InChI=1/C14H21NO3/c16-12(17)1-2-15-13(18)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2,(H,15,18)(H,16,17)
InChi Info:
AuxInfo=1/1/N:15,14,1,3,5,9,7,10,2,6,4,16,11,8,13,17,18,12/E:(3,4,5)(6,7,8)(9,10,11)(16,17)/rA:18nCCCCCCCCCCCONCCCOO/rB:s1;s2;s3;s4;s1s5;s6;s7;s2s8;s4s8;s8;d11;s11;s13;s14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H21NO3 |
All Atoms: | 39 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.86352 |
Area: | 423.708 |
Solvation: | -2.72917 |
Coulombic: | -46.8182 |
Bond Count [?]
All: | 20 |
Single: | 18 |
Double: | 2 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 251.321 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.21 |
LogP (Chemaxon): | 1.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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