Chemical ID: 7393714

CC(C)C(C)(C#N)NC(=O)c1ccccc1C(=O)O
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

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Descriptor Annotations

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