ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6475339

Chemical ID:

6475339

Name [?]:

4-oxo-4-[4-(4-thia-1,6-diazabicyclo[3.3.0]octa-2,5,7-trien-7-yl)phenyl]amino-butanoic acid

SMILES [?]:

c1cc(ccc1c2cn3ccsc3n2)NC(=O)CCC(=O)O

InChi [?]:

InChI=1/C15H13N3O3S/c19-13(5-6-14(20)21)16-11-3-1-10(2-4-11)12-9-18-7-8-22-15(18)17-12/h1-4,7-9H,5-6H2,(H,16,19)(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,18,19,10,11,8,6,3,7,16,20,13,15,14,9,17,21,22,12/E:(1,2)(3,4)(20,21)/rA:22nCCCCCCCCNCCSCNNCOCCCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;d10;s11;s9s12;s7d13;s3;s15;d16;s16;s18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₃N₃O₃S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.18612
Area:	522.281
Solvation:	-3.8709
Coulombic:	-56.3503

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	315.348
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.88
LogP (Chemaxon):	2.19

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value