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Chemical ID: 7004781
Chemical ID:
7004781
Name [?]:
4-oxo-4-(1,7,7-trimethylnorbornan-2-yl)amino-butanoate
SMILES [?]:
CC1(C2CCC1(C(C2)NC(=O)CCC(=O)[O-])C)C
InChi [?]:
InChI=1/C14H23NO3/c1-13(2)9-6-7-14(13,3)10(8-9)15-11(16)4-5-12(17)18/h9-10H,4-8H2,1-3H3,(H,15,16)(H,17,18)/p-1
InChi Info:
AuxInfo=1/1/N:1,18,17,12,13,4,5,8,3,7,10,14,2,6,9,11,15,16/E:(1,2)(17,18)/rA:18cCCCCCCCCNCOCCCOO-CC/rB:s1;s2;s3;s4;s2s5;s6;s3s7;s7;s9;d10;s10;s12;s13;d14;s14;s6;s2;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H22NO3- |
All Atoms: | 40 |
Heavy Atoms: | 18 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -32.8206 |
Area: | 435.416 |
Solvation: | -43.706 |
Coulombic: | -19.8606 |
Bond Count [?]
All: | 19 |
Single: | 17 |
Double: | 2 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 252.329 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.83 |
LogP (Chemaxon): | 1.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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