Chemical ID: 6050070

c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)O
Chemical ID:
6050070
Name [?]:
4-(4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)butanoic acid
SMILES [?]:
c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)O
InChi [?]:
InChI=1/C12H13NO4/c14-11-8-17-10-5-2-1-4-9(10)13(11)7-3-6-12(15)16/h1-2,4-5H,3,6-8H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,13,6,3,14,12,10,5,4,8,15,7,9,16,17,11/E:(15,16)/rA:17nCCCCCCNCOCOCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s4s10;s7;s12;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H13NO4
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:6.59301
Area:414.627
Solvation:-3.77266
Coulombic:-50.297
Bond Count [?]
All:18
Single:13
Double:5
Rotors:4
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:235.236
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:0.69
LogP (Chemaxon):0.57

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