Chemical ID: 4168367

c1ccc(c(c1)C(=O)NCCCC(=O)O)C(=O)O
Chemical ID:
4168367
Name [?]:
2-(3-carboxypropylcarbamoyl)benzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)NCCCC(=O)O)C(=O)O
InChi [?]:
InChI=1/C12H13NO5/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(17)18/h1-2,4-5H,3,6-7H2,(H,13,16)(H,14,15)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,11,6,3,12,10,5,4,13,7,16,9,14,15,8,17,18/E:(14,15)(17,18)/rA:18nCCCCCCCONCCCCOOCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;d13;s13;s4;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H13NO5
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:7.07665
Area:449.451
Solvation:-4.15963
Coulombic:-73.8104
Bond Count [?]
All:18
Single:12
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:251.235
H-Bond Donors:3
H-Bond Acceptors:6
XLogP:0.94
LogP (Chemaxon):0.43

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Descriptor Annotations

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