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Chemical ID: 3997181
Chemical ID:
3997181
Name [?]:
2-(benzyl-methyl-carbamoyl)benzoic acid
SMILES [?]:
CN(Cc1ccccc1)C(=O)c2ccccc2C(=O)O
InChi [?]:
InChI=1/C16H15NO3/c1-17(11-12-7-3-2-4-8-12)15(18)13-9-5-6-10-14(13)16(19)20/h2-10H,11H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,7,6,8,14,15,5,9,13,16,3,4,12,17,10,18,2,11,19,20/E:(3,4)(7,8)(19,20)/rA:20nCNCCCCCCCCOCCCCCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2;d10;s10;s12;d13;s14;d15;d12s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.12739 |
Area: | 450.935 |
Solvation: | -3.14598 |
Coulombic: | -46.1398 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 269.295 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.89 |
LogP (Chemaxon): | 2.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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