Chemical ID: 7427018

c1ccc2c(c1)CC(OC2=O)C(=O)Nc3ccc(cc3)C(=O)O
Chemical ID:
7427018
Name [?]:
4-(1-oxoisochroman-3-yl)carbonylaminobenzoic acid
SMILES [?]:
c1ccc2c(c1)CC(OC2=O)C(=O)Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C17H13NO5/c19-15(18-12-7-5-10(6-8-12)16(20)21)14-9-11-3-1-2-4-13(11)17(22)23-14/h1-8,14H,9H2,(H,18,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,17,19,16,20,7,18,5,15,4,8,12,21,10,14,13,22,23,11,9/E:(5,6)(7,8)(20,21)/rA:23cCCCCCCCCOCOCONCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;d10;s8;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13NO5
All Atoms:36
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:7.64787
Area:506.048
Solvation:-5.00334
Coulombic:-67.4255
Bond Count [?]
All:25
Single:16
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:311.289
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:2.26
LogP (Chemaxon):2.37

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