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Chemical ID: 7393714
Chemical ID:
7393714
Name [?]:
2-[(1-cyano-1,2-dimethyl-propyl)carbamoyl]benzoic acid
SMILES [?]:
CC(C)C(C)(C#N)NC(=O)c1ccccc1C(=O)O
InChi [?]:
InChI=1/C14H16N2O3/c1-9(2)14(3,8-15)16-12(17)10-6-4-5-7-11(10)13(18)19/h4-7,9H,1-3H3,(H,16,17)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,5,13,14,12,15,6,2,11,16,9,17,4,7,8,10,18,19/E:(1,2)(18,19)/rA:19cCCCCCCNNCOCCCCCCCOO/rB:s1;s2;s2;s4;s4;t6;s4;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N2O3 |
All Atoms: | 35 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.21049 |
Area: | 436.915 |
Solvation: | -3.71237 |
Coulombic: | -52.2831 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 260.289 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.83 |
LogP (Chemaxon): | 1.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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