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Chemical ID: 5845402
Chemical ID:
5845402
Name [?]:
2-[(1-methyl-3-phenyl-propyl)carbamoyl]benzoic acid
SMILES [?]:
CC(CCc1ccccc1)NC(=O)c2ccccc2C(=O)O
InChi [?]:
InChI=1/C18H19NO3/c1-13(11-12-14-7-3-2-4-8-14)19-17(20)15-9-5-6-10-16(15)18(21)22/h2-10,13H,11-12H2,1H3,(H,19,20)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,8,7,9,16,17,6,10,15,18,3,4,2,5,14,19,12,20,11,13,21,22/E:(3,4)(7,8)(21,22)/rA:22cCCCCCCCCCCNCOCCCCCCCOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2;s11;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: | 1 |
ZAP Information [?]
Total: | 9.72373 |
Area: | 513.595 |
Solvation: | -3.11614 |
Coulombic: | -50.9741 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 297.348 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.73 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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