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Chemical ID: 4755190
Chemical ID:
4755190
Name [?]:
2-(benzyl-isopropyl-carbamoyl)benzoic acid
SMILES [?]:
CC(C)N(Cc1ccccc1)C(=O)c2ccccc2C(=O)O
InChi [?]:
InChI=1/C18H19NO3/c1-13(2)19(12-14-8-4-3-5-9-14)17(20)15-10-6-7-11-16(15)18(21)22/h3-11,13H,12H2,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,9,8,10,16,17,7,11,15,18,5,2,6,14,19,12,20,4,13,21,22/E:(1,2)(4,5)(8,9)(21,22)/rA:22nCCCNCCCCCCCCOCCCCCCCOO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s4;d12;s12;s14;d15;s16;d17;d14s18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19NO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.29951 |
Area: | 457.917 |
Solvation: | -3.14843 |
Coulombic: | -46.0955 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 297.348 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.78 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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