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Chemical ID: 7427018
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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